jayant james wrote:
Hi!
During simulations for distance restraints to kick in, is it necessary
to specify disre = simple even after it is defined as DDISRES in the
pr.mdp file?
Thanks
Jayant
Ititle =
cpp = /usr/bin/cpp
define = -DDISRES -DPOSRES
. .
. .
. .
Probably. You will be able to see from the .log file what is happening,
so try a small calc and see.
If you don't understand what -DDISRES is doing, check out
http://wiki.gromacs.org/index.php/include_file_mechanism
Mark
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