[gmx-users] GPUs and umbrella sampling
x.periole at rug.nl
Mon Jul 18 18:00:18 CEST 2011
Yes, include the harmonic restrain(s) directly into the topology. Then
convert the info (distance(s), angle(s)) into the g_wham format
(which I do not
know but should be reasonably easy) or use another script to get your
make you own ... it is possible.
On Jul 18, 2011, at 9:37 AM, Guido Polles wrote:
> Hi everybody,
> I noticed that GPU version of gromacs do not support the pull code,
> hence i suppose g_wham cannot be used to extract a PMF. I would like
> to just ask if somebody could suggest or give any hint about the way
> to do umbrella sampling and extract a PMF without pull code, so that I
> will have an idea before I start diving deeper into the issue, make
> mistakes and potentially write useless code.
> Thanks in advance for any advice.
> Guido Polles
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