[gmx-users] RE: RE : FEP : separating components of dgdl

Berk Hess gmx3 at hotmail.com
Tue Feb 5 22:55:14 CET 2008

> Date: Tue, 5 Feb 2008 18:25:17 +0100
> From: michael.bon at cea.fr
> To: gmx-users at gromacs.org
> Subject: RE : FEP : separating components of dgdl 
> Thanks Berk, everything is fine at last.
> I guess this is my last question : if for example I change three bond lengths from b0A=0.1 to b0B=0.15,  when I use gmxcheck with -ab, it prints only one difference between state A and B, instead of 3. Is this ok ?

If the parameters of the three bonds are identical, yes.

> Maik, what is the power you are using for soft core ?

Always use 1, I assume Maik used 1 as well.


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