-<<<<<<< HEAD
-*.[oa]
-*~
-*.swp
-*.[eo][0-9][0-9][0-9][0-9]*
-=======
# ignore compiled stuff
*.[oa]
*.swp
*~
+# ignore PBS output and error files
+*.[eo][0-9][0-9][0-9][0-9]*
# ignore build dir
build/
run/
sympcheck/
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
1L2Y
-<<<<<<< HEAD
SEED=-3059743 REFSTR PDBREF MINIMIZE
-=======
-SEED=-3059743 PDBREF ENE
-maxmin=1000
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
*
* Array dimensions for level-based conformation comparison program:
*
-<<<<<<< HEAD
-=======
-* Max. number of conformations in the data set.
-*
- integer maxconf
- PARAMETER (MAXCONF=maxstr_proc)
-*
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
* Max. number levels of comparison
*
integer maxlevel
& r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),
& eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp)
c 12/5/03 modified 09/18/03 Bond stretching parameters.
-<<<<<<< HEAD
double precision vbldp0,vbldsc0,akp,aksc,abond0
integer nbondterm
common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
& aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp)
-=======
- double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
- integer nbondterm
- common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
- & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
- & distchainmax,nbondterm(ntyp)
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,dhpb,
-<<<<<<< HEAD
& dhpb1,forcon,weidis
integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end,
& ibecarb
& nfree,iss(maxss)
common /links/ dhpb(maxdim),dhpb1(maxdim),forcon(maxdim),
& ihpb(maxdim),jhpb(maxdim),ibecarb(maxdim),nhpb
-=======
- & forcon,weidis
- integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end
- common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss,
- & nfree,iss(maxss)
- common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim),
- & jhpb(maxdim),nhpb
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
common /restraints/ weidis
common /links_split/ link_start,link_end
common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
& v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
& vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-<<<<<<< HEAD
& itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor)
& ,nterm_old
-=======
- & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),
- & nlor(maxtor,maxtor),nterm_old
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
C 6/23/01 - constants for double torsionals
double precision v1c,v1s,v2c,v2s
integer ntermd_1,ntermd_2
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-<<<<<<< HEAD
-C 2 5 66
- subroutine cinfo
- include 'COMMON.IOUNITS'
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 66'
- write(iout,*)'compiled Thu Jun 14 06:40:11 2012'
- write(iout,*)'compiled by adam@matrix.chem.cornell.edu'
-=======
C 2 5 295
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'Version 2.5 build 295'
write(iout,*)'compiled Mon Jun 18 05:08:20 2012'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'OS version:',
& ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
write(iout,*)'flags:'
-<<<<<<< HEAD
- write(iout,*)'FC = ifort'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
-=======
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
write(iout,*)'OPT = -g -ip -w -CB '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
character*8 onethree,cfreq
character*8 ucase
external ucase
-<<<<<<< HEAD
logical oneletter,iblnk
-=======
- logical oneletter, iblnk
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
integer rescode
external rescode
character*3 licz
character*8 ucase
external ucase
-<<<<<<< HEAD
logical oneletter,iblnk
-=======
- logical oneletter, iblnk
->>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
integer rescode
external rescode