[gmx-users] Position restraints for water during EM
Gregory Poon
gpoon at gsu.edu
Fri Jul 8 08:37:45 CEST 2016
Hello all:
I would like to know where it is specified that waters are
position-restrained during energy minimization. I can see that there is
a #ifdef block for restraining the water, but I don't know where it is
actually called. The .mdp files I use for EM (which I adapted from
tutorials) do not make DEFINE statements, and I also don't see any
DEFINE statements for DPOSRES_WATER in the mdout.mdp file.
Thanks in advance for pointing me in the right direction.
Gregory
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