[gmx-developers] site specific dH/dl

Berk Hess hess at cbr.su.se
Thu Jun 23 11:26:49 CEST 2011


This is impossible with the current code.
It would not be too hard to this with the Bennett's acceptance ratio code,
but that requires the code as well as the analysis tools to support multiple
decoupling groups (which could be done through energy groups).
This is mainly a bookkeeping issue, which would also require a change
of file formats.


On 06/23/2011 05:47 AM, Lishan Yao wrote:
> Hi:
> I did a MD TI simulation for a T->  A mutation in a protein dimer. The mutations were done in both sites simultaneously. My question is how can I extract dH/dl for each T->A site. Gromacs gives the total dH/dl. Which part of the code should I change?
> Best,
> Lishan

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