[gmx-users] g_energy -fee -inf problem

Mark Abraham Mark.Abraham at anu.edu.au
Mon Sep 24 10:22:50 CEST 2007


Naser, Md Abu wrote:
> Hi Mark,
> 
> The reacton shuld occur as: R-S-S-R + 2H+ -----> 2R-SH.

So at the very least, your "after" topology will need to have these 
hydrogens... You can't just cleave the S-S bond out of the .top and 
expect it to work.

Mark



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