Commit 1ab03c7e authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 4e7b605f

tools/msi2lmp/README

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Stephanie Teich-McGoldrick (Sandai) is the current maintainer

of the msi2lmp tool.  She can be contacted at steichm at sandia.gov



23 Sep 2011



added support for triclinic boxes

see msi2lmp/TriclinicModification.pdf doc for details



-----------------------------



 msi2lmp V3.6 4/10/2005

tools/msi2lmp/TriclinicModification.pdf

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tools/msi2lmp/src/GetParameters.c

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@@ -736,8 +736,8 @@ void GetParameters(int Forcefield) 
		    ooptypes[i].types[3]);



      ooptypes[i].angleangle_params[3] = tabc;

      ooptypes[i].angleangle_params[4] = tabd;

      ooptypes[i].angleangle_params[5] = tcbd;

      ooptypes[i].angleangle_params[4] = tcbd;

      ooptypes[i].angleangle_params[5] = tabd;



      k = find_angleangle_data(potential_types,ff_angang,kloc);

      if (k < 0) {

tools/msi2lmp/src/Makefile

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@@ -18,7 +18,7 @@ OBJS = $(SRCS:.c=.o) 
HEADERS  = Msi2LMP2.h Forcefield.h



CC       = gcc

CFLAGS   = -O2

CFLAGS   = -O3

FRCFILE  = cvff.frc

FRCFILE2 = cff91.frc

README   = README

tools/msi2lmp/src/Msi2LMP2.h

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@@ -61,6 +61,8 @@ 
#define MAX_CONNECTIONS 6

#define MAX_STRING 50







struct ResidueList {

  int start;

  int end;
@@ -168,6 +170,8 @@ _EX char rootname[20]; 
_EX  char   path[20];

_EX  double pbc[9];

_EX  int    periodic   _ARG( 1 ); /* 0= nonperiodic 1= 3-D periodic */

// Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM

_EX  int TriclinicFlag; // 1 for non-orthoganal boxes, 0 for orthogonal boxes

_EX  int    forcefield _ARG( 0 ); /* 0= ClassI      1= ClassII */

_EX  int    pflag;

_EX  int    *no_atoms;

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