[gmx-users] TPIC and GMX_TPI_DUMP
Rafael I. Silverman y de la Vega
rsilverm at ucsc.edu
Fri Aug 30 21:16:24 CEST 2013
I am trying to insert a water into a prosthetic group binding cavity. I
cant seem to get an output .pdb file of the insertions, I set GMX_TPI_DUMP
in my shell with $ export GMX_TPI_DUMP=xxx but no numbers seemed to work. I
cant really get good information out of the .xvg output either, it always
ends up being like 2+ gigs, and is basically unreadable, plus, writing this
file takes a long time, and gums up the processors.
So 2 questions, can I suppress the writing of the .xvg file, and how do I
get GMX_TPI_DUMP set correctly?
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