aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat
-rw-r--r--biology/tinker/Makefile100
-rw-r--r--biology/tinker/distinfo1
-rw-r--r--biology/tinker/files/patch-aa218
-rw-r--r--biology/tinker/files/patch-ab19
-rw-r--r--biology/tinker/files/patch-ac13
-rw-r--r--biology/tinker/files/patch-ad7
-rw-r--r--biology/tinker/files/patch-ae7
-rw-r--r--biology/tinker/files/patch-af11
-rw-r--r--biology/tinker/pkg-comment1
-rw-r--r--biology/tinker/pkg-descr12
-rw-r--r--biology/tinker/pkg-plist336
11 files changed, 725 insertions, 0 deletions
diff --git a/biology/tinker/Makefile b/biology/tinker/Makefile
new file mode 100644
index 000000000000..ba4dc0399118
--- /dev/null
+++ b/biology/tinker/Makefile
@@ -0,0 +1,100 @@
+# New ports collection makefile for: tinker
+# Version required: 3.6
+# Date Created: 26 August 1998
+# Whom: Glenn Johnson
+#
+# $Id$
+#
+
+DISTNAME= tinker
+PKGNAME= tinker-3.6
+CATEGORIES= biology
+MASTER_SITES= ftp://dasher.wustl.edu/pub/
+
+MAINTAINER= gjohnson@nola.srrc.usda.gov
+
+LIB_DEPENDS= U77:${PORTSDIR}/devel/libU77
+
+# If you have EGCS installed you can uncomment the following
+# line and comment out the LIB_DEPENDS line above
+#BUILD_DEPENDS= g77:${PORTSDIR}/lang/egcs
+
+.include <bsd.port.pre.mk>
+
+WRKSRC= ${WRKDIR}/tinker/source
+
+MAKEFILE= ${WRKDIR}/tinker/make/Makefile
+ALL_TARGET= all listing
+INSTALL_TARGET= rename
+
+RESTRICTED= author requests no distribution except from his FTP site
+
+post-install:
+ ${MKDIR} ${PREFIX}/share/tinker/params
+ ${INSTALL_DATA} ${WRKDIR}/tinker/params/* \
+${PREFIX}/share/tinker/params
+ ${INSTALL_DATA} ${WRKDIR}/tinker/source/tinker.txt \
+${PREFIX}/share/tinker
+.if !defined(NOPORTDOCS)
+ ${MKDIR} ${PREFIX}/share/tinker/doc
+ ${MKDIR} ${PREFIX}/share/tinker/example
+ ${MKDIR} ${PREFIX}/share/tinker/bench
+ ${MKDIR} ${PREFIX}/share/tinker/test
+ ${INSTALL_DATA} ${WRKDIR}/tinker/doc/README \
+${PREFIX}/share/tinker/doc
+ ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.ps \
+${PREFIX}/share/tinker/doc
+ ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.Z \
+${PREFIX}/share/tinker/doc
+ ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.txt \
+${PREFIX}/share/tinker/doc
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/README \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/anion.dyn0 \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.in* \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.key \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.log \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.xyz \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/argon.1st \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/crambin.pdb \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.boat \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.chair \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/formamide.cell \
+${PREFIX}/share/tinker/example
+ ${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/clean.make \
+${PREFIX}/share/tinker/example
+ ${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/*.run \
+${PREFIX}/share/tinker/example
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.input \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.key \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.xyz \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/water.dyn0 \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/results* \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_SCRIPT} ${WRKDIR}/tinker/bench/*.run \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/test/* ${PREFIX}/share/tinker/test
+.endif
+ @${ECHO} ""
+ @${ECHO} " **********************************************************"
+ @${ECHO} " The author requests that you return a license form "
+ @${ECHO} " to him if you find Tinker to be useful. "
+ @${ECHO} " "
+ @${ECHO} " See ${PREFIX}/share/tinker/doc for license forms. "
+ @${ECHO} " **********************************************************"
+ @${ECHO} ""
+
+.include <bsd.port.post.mk>
diff --git a/biology/tinker/distinfo b/biology/tinker/distinfo
new file mode 100644
index 000000000000..83ef8bd973ed
--- /dev/null
+++ b/biology/tinker/distinfo
@@ -0,0 +1 @@
+MD5 (tinker.tar.gz) = 9b21715ee725eddbcd750a1d0f5836b4
diff --git a/biology/tinker/files/patch-aa b/biology/tinker/files/patch-aa
new file mode 100644
index 000000000000..455841a57a8e
--- /dev/null
+++ b/biology/tinker/files/patch-aa
@@ -0,0 +1,218 @@
+*** ../make/Makefile.orig Sat Apr 11 11:38:14 1998
+--- ../make/Makefile Sat Nov 14 02:05:02 1998
+***************
+*** 9,16 ****
+ ##
+ ## 1. make all Build all the TINKER executables
+ ## 2. make rename Move the executables to BINDIR
+! ## 3. make remove_links Create soft links in LINKDIR
+! ## 4. make create_links Remove soft links from LINKDIR
+ ## 6. make listing Concatenate source to tinker.txt
+ ## 5. make clean Delete objects and executables
+ ##
+--- 9,16 ----
+ ##
+ ## 1. make all Build all the TINKER executables
+ ## 2. make rename Move the executables to BINDIR
+! ## 3. make remove_links Remove soft links in LINKDIR
+! ## 4. make create_links Create soft links from LINKDIR
+ ## 6. make listing Concatenate source to tinker.txt
+ ## 5. make clean Delete objects and executables
+ ##
+***************
+*** 30,38 ****
+ ## LINKDIR Linked Copies of TINKER Executables
+ ##
+
+! TINKERDIR = /user/ponder/tinker
+! BINDIR = $(TINKERDIR)/bin
+! LINKDIR = /usr/local/bin
+
+ ####################################################################
+ ## Known Machine Types; Uncomment One of the Following Sections ##
+--- 30,38 ----
+ ## LINKDIR Linked Copies of TINKER Executables
+ ##
+
+! TINKERDIR = ${WRKDIR}
+! BINDIR = ${PREFIX}/bin
+! #LINKDIR = /usr/local/bin
+
+ ####################################################################
+ ## Known Machine Types; Uncomment One of the Following Sections ##
+***************
+*** 45,57 ****
+ ## Compiler: DEC Fortran 77/90, V4.1
+ ##
+
+! F77 = /usr/bin/f77
+! RM = /sbin/rm
+! LIBS =
+! F77FLAGS = -c
+! OPTFLAGS = -fast -tune host
+! LIBFLAGS = -rlv
+! LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched
+
+ ##
+ ## Machine: Silicon Graphics
+--- 45,57 ----
+ ## Compiler: DEC Fortran 77/90, V4.1
+ ##
+
+! #F77 = /usr/bin/f77
+! #RM = /sbin/rm
+! #LIBS =
+! #F77FLAGS = -c
+! #OPTFLAGS = -fast -tune host
+! #LIBFLAGS = -rlv
+! #LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched
+
+ ##
+ ## Machine: Silicon Graphics
+***************
+*** 104,109 ****
+--- 104,134 ----
+ #diagq.o:
+ # ${F77} ${F77FLAGS} -ffast-math diagq.f
+
++ ##
++ ## Machine: IntelPC
++ ## CPU Type: Pentium Pro
++ ## Oper Sys: FreeBSD 3.0
++ ## Compiler: f77(f2c/gcc version 2.7.2.1) || egcs g77
++ ##
++
++ F77 = ${FC}
++ RM = /bin/rm
++
++ .if ${FC}==f77
++ LIBS = -lU77
++ F77FLAGS = -NL400 -c
++ LINKFLAGS = -L${PREFIX}/lib
++ .elseif ${FC}==g77
++ LIBS=
++ F77FLAGS = -Wno-globals -fno-globals -c
++ LINKFLAGS =
++ .endif
++
++ OPTFLAGS = ${FFLAGS} -ffast-math -malign-double
++ LIBFLAGS = -rcuv
++ diagq.o:
++ ${F77} ${F77FLAGS} -ffast-math diagq.f
++
+ #################################################################
+ ## Should not be Necessary to Change Things Below this Point ##
+ #################################################################
+***************
+*** 766,771 ****
+--- 791,797 ----
+ volume2.o \
+ writeout.o \
+ xyzatm.o
++ ranlib libtinker.a
+
+ alchemy.x:
+ ${F77} ${LINKFLAGS} -o alchemy.x alchemy.o libtinker.a ${LIBS}
+***************
+*** 857,906 ****
+ ${F77} ${LINKFLAGS} -o xyzsybyl.x xyzsybyl.o libtinker.a ${LIBS}
+
+ rename:
+! mv alchemy.x $(BINDIR)/alchemy
+! mv analyze.x $(BINDIR)/analyze
+! mv anneal.x $(BINDIR)/anneal
+! mv archive.x $(BINDIR)/archive
+! mv correlate.x $(BINDIR)/correlate
+! mv crystal.x $(BINDIR)/crystal
+! mv distgeom.x $(BINDIR)/distgeom
+! mv document.x $(BINDIR)/document
+! mv dynamic.x $(BINDIR)/dynamic
+! mv gda.x $(BINDIR)/gda
+! mv intedit.x $(BINDIR)/intedit
+! mv intxyz.x $(BINDIR)/intxyz
+! mv minimize.x $(BINDIR)/minimize
+! mv minirot.x $(BINDIR)/minirot
+! mv newton.x $(BINDIR)/newton
+! mv newtrot.x $(BINDIR)/newtrot
+! mv optimize.x $(BINDIR)/optimize
+! mv optirot.x $(BINDIR)/optirot
+! mv optrigid.x $(BINDIR)/optrigid
+! mv path.x $(BINDIR)/path
+! mv pdbxyz.x $(BINDIR)/pdbxyz
+! mv protein.x $(BINDIR)/protein
+! mv pss.x $(BINDIR)/pss
+! mv pssrigid.x $(BINDIR)/pssrigid
+! mv pssrot.x $(BINDIR)/pssrot
+! mv saddle.x $(BINDIR)/saddle
+! mv sniffer.x $(BINDIR)/sniffer
+! mv spacefill.x $(BINDIR)/spacefill
+! mv superpose.x $(BINDIR)/superpose
+! mv sybylxyz.x $(BINDIR)/sybylxyz
+! mv testgrad.x $(BINDIR)/testgrad
+! mv testhess.x $(BINDIR)/testhess
+! mv testlight.x $(BINDIR)/testlight
+! mv testrot.x $(BINDIR)/testrot
+! mv timer.x $(BINDIR)/timer
+! mv timerot.x $(BINDIR)/timerot
+! mv vibrate.x $(BINDIR)/vibrate
+! mv vibrot.x $(BINDIR)/vibrot
+! mv xtalfit.x $(BINDIR)/xtalfit
+! mv xtalmin.x $(BINDIR)/xtalmin
+! mv xyzedit.x $(BINDIR)/xyzedit
+! mv xyzint.x $(BINDIR)/xyzint
+! mv xyzpdb.x $(BINDIR)/xyzpdb
+! mv xyzsybyl.x $(BINDIR)/xyzsybyl
+
+ remove_links:
+ rm -f $(LINKDIR)/alchemy
+--- 883,932 ----
+ ${F77} ${LINKFLAGS} -o xyzsybyl.x xyzsybyl.o libtinker.a ${LIBS}
+
+ rename:
+! ${INSTALL} -s alchemy.x $(BINDIR)/alchemy
+! ${INSTALL} -s analyze.x $(BINDIR)/analyze
+! ${INSTALL} -s anneal.x $(BINDIR)/anneal
+! ${INSTALL} -s archive.x $(BINDIR)/archive
+! ${INSTALL} -s correlate.x $(BINDIR)/correlate
+! ${INSTALL} -s crystal.x $(BINDIR)/crystal
+! ${INSTALL} -s distgeom.x $(BINDIR)/distgeom
+! ${INSTALL} -s document.x $(BINDIR)/document
+! ${INSTALL} -s dynamic.x $(BINDIR)/dynamic
+! ${INSTALL} -s gda.x $(BINDIR)/gda
+! ${INSTALL} -s intedit.x $(BINDIR)/intedit
+! ${INSTALL} -s intxyz.x $(BINDIR)/intxyz
+! ${INSTALL} -s minimize.x $(BINDIR)/minimize
+! ${INSTALL} -s minirot.x $(BINDIR)/minirot
+! ${INSTALL} -s newton.x $(BINDIR)/newton
+! ${INSTALL} -s newtrot.x $(BINDIR)/newtrot
+! ${INSTALL} -s optimize.x $(BINDIR)/optimize
+! ${INSTALL} -s optirot.x $(BINDIR)/optirot
+! ${INSTALL} -s optrigid.x $(BINDIR)/optrigid
+! ${INSTALL} -s path.x $(BINDIR)/path
+! ${INSTALL} -s pdbxyz.x $(BINDIR)/pdbxyz
+! ${INSTALL} -s protein.x $(BINDIR)/protein
+! ${INSTALL} -s pss.x $(BINDIR)/pss
+! ${INSTALL} -s pssrigid.x $(BINDIR)/pssrigid
+! ${INSTALL} -s pssrot.x $(BINDIR)/pssrot
+! ${INSTALL} -s saddle.x $(BINDIR)/saddle
+! ${INSTALL} -s sniffer.x $(BINDIR)/sniffer
+! ${INSTALL} -s spacefill.x $(BINDIR)/spacefill
+! ${INSTALL} -s superpose.x $(BINDIR)/superpose
+! ${INSTALL} -s sybylxyz.x $(BINDIR)/sybylxyz
+! ${INSTALL} -s testgrad.x $(BINDIR)/testgrad
+! ${INSTALL} -s testhess.x $(BINDIR)/testhess
+! ${INSTALL} -s testlight.x $(BINDIR)/testlight
+! ${INSTALL} -s testrot.x $(BINDIR)/testrot
+! ${INSTALL} -s timer.x $(BINDIR)/timer
+! ${INSTALL} -s timerot.x $(BINDIR)/timerot
+! ${INSTALL} -s vibrate.x $(BINDIR)/vibrate
+! ${INSTALL} -s vibrot.x $(BINDIR)/vibrot
+! ${INSTALL} -s xtalfit.x $(BINDIR)/xtalfit
+! ${INSTALL} -s xtalmin.x $(BINDIR)/xtalmin
+! ${INSTALL} -s xyzedit.x $(BINDIR)/xyzedit
+! ${INSTALL} -s xyzint.x $(BINDIR)/xyzint
+! ${INSTALL} -s xyzpdb.x $(BINDIR)/xyzpdb
+! ${INSTALL} -s xyzsybyl.x $(BINDIR)/xyzsybyl
+
+ remove_links:
+ rm -f $(LINKDIR)/alchemy
diff --git a/biology/tinker/files/patch-ab b/biology/tinker/files/patch-ab
new file mode 100644
index 000000000000..c24301fb8ea3
--- /dev/null
+++ b/biology/tinker/files/patch-ab
@@ -0,0 +1,19 @@
+*** ../doc/license.txt.orig Fri Aug 28 23:47:07 1998
+--- ../doc/license.txt Fri Aug 28 23:49:13 1998
+***************
+*** 1,7 ****
+! TINKER ­ Software Tools for Molecular Design
+
+ Version 3.6 February 1998
+! Copyright © 1990-1998 Jay William Ponder
+
+ TINKER is a modular program package for molecular mechanics-
+ based potential energy calculations, molecular dynamics
+--- 1,7 ----
+! TINKER -- Software Tools for Molecular Design
+
+ Version 3.6 February 1998
+! Copyright 1990-1998 Jay William Ponder
+
+ TINKER is a modular program package for molecular mechanics-
+ based potential energy calculations, molecular dynamics
diff --git a/biology/tinker/files/patch-ac b/biology/tinker/files/patch-ac
new file mode 100644
index 000000000000..79fbd359856e
--- /dev/null
+++ b/biology/tinker/files/patch-ac
@@ -0,0 +1,13 @@
+*** ../doc/summary.txt.orig Fri Aug 28 23:50:17 1998
+--- ../doc/summary.txt Fri Aug 28 23:50:33 1998
+***************
+*** 1,4 ****
+! TINKER ­ Software Tools for Molecular Design
+
+ Jay Ponder Lab, Dept. of Biochemistry & Molecular
+ Biophysics,
+--- 1,4 ----
+! TINKER -- Software Tools for Molecular Design
+
+ Jay Ponder Lab, Dept. of Biochemistry & Molecular
+ Biophysics,
diff --git a/biology/tinker/files/patch-ad b/biology/tinker/files/patch-ad
new file mode 100644
index 000000000000..7171c8290043
--- /dev/null
+++ b/biology/tinker/files/patch-ad
@@ -0,0 +1,7 @@
+*** ../bench/crambin.run.orig Sat Aug 29 21:54:06 1998
+--- ../bench/crambin.run Sat Aug 29 21:54:20 1998
+***************
+*** 1 ****
+! ../bin/timer < crambin.input
+--- 1 ----
+! timer < crambin.input
diff --git a/biology/tinker/files/patch-ae b/biology/tinker/files/patch-ae
new file mode 100644
index 000000000000..d8d1efdaf941
--- /dev/null
+++ b/biology/tinker/files/patch-ae
@@ -0,0 +1,7 @@
+*** ../bench/crystal.run.orig Sat Aug 29 21:56:20 1998
+--- ../bench/crystal.run Sat Aug 29 21:56:30 1998
+***************
+*** 1 ****
+! ../bin/timer < crystal.input
+--- 1 ----
+! timer < crystal.input
diff --git a/biology/tinker/files/patch-af b/biology/tinker/files/patch-af
new file mode 100644
index 000000000000..a1fa92a8963a
--- /dev/null
+++ b/biology/tinker/files/patch-af
@@ -0,0 +1,11 @@
+*** ../bench/water.run.orig Sat Aug 29 21:56:44 1998
+--- ../bench/water.run Sat Aug 29 21:56:58 1998
+***************
+*** 1,3 ****
+ cp water.dyn0 water.dyn
+! time ../bin/dynamic < water.input
+ rm water.dyn
+--- 1,3 ----
+ cp water.dyn0 water.dyn
+! time dynamic < water.input
+ rm water.dyn
diff --git a/biology/tinker/pkg-comment b/biology/tinker/pkg-comment
new file mode 100644
index 000000000000..61cbdec11bb1
--- /dev/null
+++ b/biology/tinker/pkg-comment
@@ -0,0 +1 @@
+a general purpose molecular modelling package.
diff --git a/biology/tinker/pkg-descr b/biology/tinker/pkg-descr
new file mode 100644
index 000000000000..7a3ea6c47453
--- /dev/null
+++ b/biology/tinker/pkg-descr
@@ -0,0 +1,12 @@
+Tinker is a set of small programs for doing general purpose molecular
+modeling. Tools are included for energy minimizations, geometry
+calculations, and molecular analysis calculations. Tools for
+converting coordinate sets are also provided.
+
+Tinker employs several force fields and minimizaation techniques.
+Simulated annealing and molecular dynamics can be performed with
+Tinker.
+
+For more information visit the web page at:
+
+http://dasher.wustl.edu/tinker/
diff --git a/biology/tinker/pkg-plist b/biology/tinker/pkg-plist
new file mode 100644
index 000000000000..80f3c8486d6d
--- /dev/null
+++ b/biology/tinker/pkg-plist
@@ -0,0 +1,336 @@
+bin/alchemy
+bin/analyze
+bin/anneal
+bin/archive
+bin/correlate
+bin/crystal
+bin/distgeom
+bin/document
+bin/dynamic
+bin/gda
+bin/intedit
+bin/intxyz
+bin/minimize
+bin/minirot
+bin/newton
+bin/newtrot
+bin/optimize
+bin/optirot
+bin/optrigid
+bin/path
+bin/pdbxyz
+bin/protein
+bin/pss
+bin/pssrigid
+bin/pssrot
+bin/saddle
+bin/sniffer
+bin/spacefill
+bin/superpose
+bin/sybylxyz
+bin/testgrad
+bin/testhess
+bin/testlight
+bin/testrot
+bin/timer
+bin/timerot
+bin/vibrate
+bin/vibrot
+bin/xtalfit
+bin/xtalmin
+bin/xyzedit
+bin/xyzint
+bin/xyzpdb
+bin/xyzsybyl
+share/tinker/params/README
+share/tinker/params/amber.prm
+share/tinker/params/charmm.prm
+share/tinker/params/emr.prm
+share/tinker/params/hoch.prm
+share/tinker/params/merck.prm
+share/tinker/params/mm2.prm
+share/tinker/params/mm3.prm
+share/tinker/params/mm3pro.prm
+share/tinker/params/mmffpro.prm
+share/tinker/params/opls.prm
+share/tinker/params/oplsaa.prm
+share/tinker/params/smooth.prm
+share/tinker/params/tinker.prm
+share/tinker/params/water.prm
+share/tinker/doc/README
+share/tinker/doc/guide.ps.Z
+share/tinker/doc/guide.txt
+share/tinker/doc/license.ps
+share/tinker/doc/license.txt
+share/tinker/doc/logo.ps.Z
+share/tinker/doc/spine.ps
+share/tinker/doc/summary.ps
+share/tinker/doc/summary.txt
+share/tinker/tinker.txt
+share/tinker/example/README
+share/tinker/example/anion.dyn0
+share/tinker/example/anion.in1
+share/tinker/example/anion.in2
+share/tinker/example/anion.key
+share/tinker/example/anion.log
+share/tinker/example/anion.run
+share/tinker/example/anion.xyz
+share/tinker/example/argon.1st
+share/tinker/example/argon.in1
+share/tinker/example/argon.in2
+share/tinker/example/argon.key
+share/tinker/example/argon.log
+share/tinker/example/argon.run
+share/tinker/example/clean.make
+share/tinker/example/cluster.in1
+share/tinker/example/cluster.key
+share/tinker/example/cluster.log
+share/tinker/example/cluster.run
+share/tinker/example/cluster.xyz
+share/tinker/example/crambin.in1
+share/tinker/example/crambin.in2
+share/tinker/example/crambin.in3
+share/tinker/example/crambin.key
+share/tinker/example/crambin.log
+share/tinker/example/crambin.pdb
+share/tinker/example/crambin.run
+share/tinker/example/cyclohex.boat
+share/tinker/example/cyclohex.chair
+share/tinker/example/cyclohex.in1
+share/tinker/example/cyclohex.in2
+share/tinker/example/cyclohex.in3
+share/tinker/example/cyclohex.key
+share/tinker/example/cyclohex.log
+share/tinker/example/cyclohex.run
+share/tinker/example/enkephalin.in1
+share/tinker/example/enkephalin.in2
+share/tinker/example/enkephalin.in3
+share/tinker/example/enkephalin.key
+share/tinker/example/enkephalin.log
+share/tinker/example/enkephalin.run
+share/tinker/example/formamide.cell
+share/tinker/example/formamide.in1
+share/tinker/example/formamide.in2
+share/tinker/example/formamide.in3
+share/tinker/example/formamide.in4
+share/tinker/example/formamide.key
+share/tinker/example/formamide.log
+share/tinker/example/formamide.run
+share/tinker/bench/crambin.input
+share/tinker/bench/crambin.key
+share/tinker/bench/crambin.run
+share/tinker/bench/crambin.xyz
+share/tinker/bench/crystal.input
+share/tinker/bench/crystal.key
+share/tinker/bench/crystal.run
+share/tinker/bench/crystal.xyz
+share/tinker/bench/results-2.3
+share/tinker/bench/results-2.4
+share/tinker/bench/results-2.9
+share/tinker/bench/results-3.1
+share/tinker/bench/results-3.2
+share/tinker/bench/results-3.4
+share/tinker/bench/results-3.5
+share/tinker/bench/water.dyn0
+share/tinker/bench/water.input
+share/tinker/bench/water.key
+share/tinker/bench/water.run
+share/tinker/bench/water.xyz
+share/tinker/test/README
+share/tinker/test/ala20.key
+share/tinker/test/ala20.xyz
+share/tinker/test/annulene.int
+share/tinker/test/annulene.key
+share/tinker/test/annulene.xyz
+share/tinker/test/annulene2.key
+share/tinker/test/annulene2.xyz
+share/tinker/test/annulene3.key
+share/tinker/test/annulene3.xyz
+share/tinker/test/arach.int
+share/tinker/test/arach.key
+share/tinker/test/arach.xmol
+share/tinker/test/arach.xyz
+share/tinker/test/azulene.int
+share/tinker/test/azulene.key
+share/tinker/test/azulene.xyz
+share/tinker/test/bearing.big
+share/tinker/test/bearing.key
+share/tinker/test/bearing.pdb
+share/tinker/test/bearing.xyz
+share/tinker/test/benzene.int
+share/tinker/test/benzene.key
+share/tinker/test/benzene.xyz
+share/tinker/test/butane.int
+share/tinker/test/butane.key
+share/tinker/test/butane.xyz
+share/tinker/test/butane2.int
+share/tinker/test/butane2.key
+share/tinker/test/butane2.xyz
+share/tinker/test/butanes.dyn
+share/tinker/test/butanes.key
+share/tinker/test/butanes.xyz
+share/tinker/test/butanex.key
+share/tinker/test/butanex.xyz
+share/tinker/test/butopls.int
+share/tinker/test/butopls.key
+share/tinker/test/butopls.xyz
+share/tinker/test/butopls2.int
+share/tinker/test/butopls2.key
+share/tinker/test/butopls2.xyz
+share/tinker/test/c5.int
+share/tinker/test/c5.key
+share/tinker/test/c5.xyz
+share/tinker/test/c7ax.int
+share/tinker/test/c7ax.key
+share/tinker/test/c7ax.xyz
+share/tinker/test/c7eq.int
+share/tinker/test/c7eq.key
+share/tinker/test/c7eq.xyz
+share/tinker/test/cpentene.key
+share/tinker/test/cpentene.xyz
+share/tinker/test/crambin.int
+share/tinker/test/crambin.key
+share/tinker/test/crambin.pdb
+share/tinker/test/crambin.seq
+share/tinker/test/crambin.xyz
+share/tinker/test/crambinx.key
+share/tinker/test/crambinx.xyz
+share/tinker/test/crown.int
+share/tinker/test/crown.key
+share/tinker/test/crown.xyz
+share/tinker/test/cychept.int
+share/tinker/test/cychept.key
+share/tinker/test/cychept.xyz
+share/tinker/test/cyclo.int
+share/tinker/test/cyclo.key
+share/tinker/test/cyclo.xyz
+share/tinker/test/cyclo2.int
+share/tinker/test/cyclo2.key
+share/tinker/test/cyclo2.xyz
+share/tinker/test/nma.int
+share/tinker/test/diene.int
+share/tinker/test/diene.key
+share/tinker/test/diene.xyz
+share/tinker/test/dimethane.key
+share/tinker/test/dimethane.xyz
+share/tinker/test/diwater.key
+share/tinker/test/diwater.lin
+share/tinker/test/diwater.xyz
+share/tinker/test/enkephalin.int
+share/tinker/test/enkephalin.key
+share/tinker/test/enkephalin.make
+share/tinker/test/enkephalin.pdb
+share/tinker/test/enkephalin.seq
+share/tinker/test/enkephalin.xyz
+share/tinker/test/ermer.int
+share/tinker/test/ermer.key
+share/tinker/test/ermer.xyz
+share/tinker/test/ethane.int
+share/tinker/test/ethane.key
+share/tinker/test/ethane.xyz
+share/tinker/test/ethylene.int
+share/tinker/test/ethylene.key
+share/tinker/test/ethylene.xyz
+share/tinker/test/flane.int
+share/tinker/test/flane.key
+share/tinker/test/flane.xyz
+share/tinker/test/furan.int
+share/tinker/test/furan.key
+share/tinker/test/furan.xyz
+share/tinker/test/glucose.key
+share/tinker/test/glucose.xyz
+share/tinker/test/helix.key
+share/tinker/test/helix.xyz
+share/tinker/test/imidazole.int
+share/tinker/test/imidazole.key
+share/tinker/test/imidazole.xyz
+share/tinker/test/imine.int
+share/tinker/test/imine.key
+share/tinker/test/imine.xyz
+share/tinker/test/lactam.key
+share/tinker/test/lactam.xyz
+share/tinker/test/methane.int
+share/tinker/test/methane.key
+share/tinker/test/methane.xyz
+share/tinker/test/methanol.key
+share/tinker/test/methanol.xyz
+share/tinker/test/nma.key
+share/tinker/test/nma.xyz
+share/tinker/test/nmabox.dyn
+share/tinker/test/nmabox.key
+share/tinker/test/nmabox.xyz
+share/tinker/test/nstilbene.int
+share/tinker/test/nstilbene.key
+share/tinker/test/nstilbene.xyz
+share/tinker/test/octane.int
+share/tinker/test/octane.key
+share/tinker/test/octane.xyz
+share/tinker/test/octane2.int
+share/tinker/test/octane2.key
+share/tinker/test/octane2.xyz
+share/tinker/test/octene.key
+share/tinker/test/octene.xyz
+share/tinker/test/palmitate.key
+share/tinker/test/palmitate.xyz
+share/tinker/test/peptide.int
+share/tinker/test/peptide.key
+share/tinker/test/peptide.make
+share/tinker/test/peptide.pdb
+share/tinker/test/peptide.seq
+share/tinker/test/peptide.xyz
+share/tinker/test/phenanth.key
+share/tinker/test/phenanth.xyz
+share/tinker/test/photo.key
+share/tinker/test/photo.pdb
+share/tinker/test/photo.seq
+share/tinker/test/photo.xyz
+share/tinker/test/propellane.int
+share/tinker/test/propellane.key
+share/tinker/test/propellane.xyz
+share/tinker/test/pyridine.int
+share/tinker/test/pyridine.key
+share/tinker/test/pyridine.xyz
+share/tinker/test/pyrrole.int
+share/tinker/test/pyrrole.key
+share/tinker/test/pyrrole.xyz
+share/tinker/test/retinoic.key
+share/tinker/test/retinoic.xyz
+share/tinker/test/sterol.key
+share/tinker/test/sterol.xyz
+share/tinker/test/styrene.int
+share/tinker/test/styrene.key
+share/tinker/test/styrene.xyz
+share/tinker/test/thiadiene.int
+share/tinker/test/thiadiene.key
+share/tinker/test/thiadiene.xyz
+share/tinker/test/thiophene.int
+share/tinker/test/thiophene.key
+share/tinker/test/thiophene.xyz
+share/tinker/test/thr.int
+share/tinker/test/thr.key
+share/tinker/test/thr.xyz
+share/tinker/test/water.int
+share/tinker/test/water.key
+share/tinker/test/water.xyz
+share/tinker/test/waterbig.key
+share/tinker/test/waterbig.xyz
+share/tinker/test/waterbox.dyn
+share/tinker/test/waterbox.key
+share/tinker/test/waterbox.xyz
+share/tinker/test/waterhuge.key
+share/tinker/test/waterhuge.xyz
+share/tinker/test/wateroct.dyn
+share/tinker/test/wateroct.key
+share/tinker/test/wateroct.xyz
+share/tinker/test/watersmall.dyn
+share/tinker/test/watersmall.key
+share/tinker/test/watersmall.xyz
+share/tinker/test/white.int
+share/tinker/test/white.key
+share/tinker/test/white.xyz
+@dirrm share/tinker/params
+@dirrm share/tinker/doc
+@dirrm share/tinker/example
+@dirrm share/tinker/bench
+@dirrm share/tinker/test
+@dirrm share/tinker
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-04 09:34:14 +0000