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<P><FONT SIZE=2>Thanks Mark for pointing out my error.<BR>
I will do it accordingly.<BR>
<BR>
With best regards,<BR>
<BR>
Abu Naser<BR>
<BR>
School Of Life Sciences<BR>
Heriot-Watt University<BR>
Edinburgh EH14 4AS<BR>
Email: mn2@hw.ac.uk<BR>
Phone: +44(0)1314518265<BR>
Fax : +44(0) 131 451 3009<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: gmx-users-bounces@gromacs.org on behalf of Mark Abraham<BR>
Sent: Mon 24/09/2007 9:22 AM<BR>
To: Discussion list for GROMACS users<BR>
Subject: Re: [gmx-users] g_energy -fee -inf problem<BR>
<BR>
Naser, Md Abu wrote:<BR>
> Hi Mark,<BR>
><BR>
> The reacton shuld occur as: R-S-S-R + 2H+ -----> 2R-SH.<BR>
<BR>
So at the very least, your "after" topology will need to have these<BR>
hydrogens... You can't just cleave the S-S bond out of the .top and<BR>
expect it to work.<BR>
<BR>
Mark<BR>
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