You can not have multiple reference groups or multiple types of pulling
(constraint, harmonic, etc) in any version of gromacs that I am aware of. I
have modified versions of gromacs 3.3.3 and 4.0.5 that we modified in-house to
put a loop over the pull code so that this is possible. For v3.3.3, it is very
simple. For v4.x it is much harder to modify this code and also we did not end
up coding the ability to use different types of pulling, just the ability to
have different reference groups, etc. I can send you the code for v3.3.3 if you
would like. The code for v4.0.5 is part of a manuscript that is not yet
published, but contact me in a few months and we may be able to send you that
code as well.
Chris.
-- original message --
Hi,
I am trying to compute free energy of a polymer in presence of a constant
force.
If I understand correctly, I need to use two pull-option here in gromacs: one
for performing umbrella sampling and other for applying constant force. But,
as far as I know I can not specify two pull option in single mdp file of
gromacs.
So, I was wondering whether there is any way out in gromacs regarding this
issue.
Thanks
Sanku
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