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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1360 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-09 21:56:57 +00:00
parent 6eacb0b5f9
commit b2b8adfae9
99 changed files with 487 additions and 375 deletions
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6
src/fix_tmd.cpp
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@ -180,7 +180,7 @@ void FixTMD::init()
/* ---------------------------------------------------------------------- */
void FixTMD::initial_integrate()
void FixTMD::initial_integrate(int vflag)
{
double a,b,c,d,e;
double dx,dy,dz,dxkt,dykt,dzkt;
@ -321,14 +321,14 @@ void FixTMD::initial_integrate()
/* ---------------------------------------------------------------------- */
void FixTMD::initial_integrate_respa(int ilevel, int flag)
void FixTMD::initial_integrate_respa(int vflag, int ilevel, int flag)
{
if (flag) return; // only used by NPT,NPH
dtv = step_respa[ilevel];
dtf = step_respa[ilevel] * force->ftm2v;
if (ilevel == 0) initial_integrate();
if (ilevel == 0) initial_integrate(vflag);
}
/* ----------------------------------------------------------------------