[gmx-developers] site specific dH/dl

Lishan Yao yaolisha at msu.edu
Thu Jun 23 05:47:06 CEST 2011


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?


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