[gmx-users] TPIC and GMX_TPI_DUMP
Rafael I. Silverman y de la Vega
rsilverm at ucsc.edu
Sat Aug 31 01:55:41 CEST 2013
Thanks for the reply João,
I am using gromacs 4.6.3, I did centre all 4 frames at the prosthetic
I tried GMX_TPI_DUMP = 5.0e+3, 5.0e+20, and even 5.0e-03, still, not a
single .pdb file written.
I am doing this on a 4 frame trajectory, consisting of ~7000 atoms per
frame. I think it may have to do with the frames that have infinite
chemical potential with the insertion? It doesnt seem to have anything to
do with TPI_DUMP, when I lower rtpi to 0.05 the .xvg file becomes less
ridiculously large, only 0.5 gigs...
I suppose I need to try an older version of gromacs, and see if my setup
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