[gmx-users] g_energy -fee -inf problem

[Mark Abraham]

Naser, Md Abu wrote:
> Hi Mark,
> 
> Thank you very much for your replay.I was just trying to
> calculate free energy difference between reduced protein and non-reduced
> protein solvated in water(spc) using ffG43a2 force field.

OK, so other than bond cleavage, what happens to the sulfurs when you 
reduce them in a real system?

Mark

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
> Sent: Sat 22/09/2007 6:05 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] g_energy -fee -inf problem
> 
> Naser, Md Abu wrote:
>  > Hi All User,
>  >
>  > I am getting free energy difference -inf.
>  > 1st I run a protein in water molecule and then I made a different
>  > topology file with deleting 4 disulfide bonds and accordingly the 
> angles and
>  > diherdal angles.
> 
> What physical model are you trying to reproduce here?