Hi Mark, The reacton shuld occur as: R-S-S-R + 2H+ -----> 2R-SH.
With regards, Abu Naser School Of Life Sciences Heriot-Watt University Edinburgh EH14 4AS Email: [EMAIL PROTECTED] Phone: +44(0)1314518265 Fax : +44(0) 131 451 3009 -----Original Message----- From: [EMAIL PROTECTED] on behalf of Mark Abraham Sent: Mon 24/09/2007 9:02 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] g_energy -fee -inf problem 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: [EMAIL PROTECTED] 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? _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
