[gmx-users] g_energy -fee -inf problem

[Naser, Md Abu]

Thanks Mark for pointing out my error.
I will do it accordingly.

With best regards,

Abu Naser 

School Of Life Sciences 
Heriot-Watt University 
Edinburgh EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265 
Fax : +44(0) 131 451 3009 


 



-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
Sent: Mon 24/09/2007 9:22 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] g_energy -fee -inf problem
 
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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