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.
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: 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? > Then, I run -rerun for the both and and g_energy -fee, > which > giving me free energy difference -inf. > > Can anyone please point me out where I am making mistakes. Mark _______________________________________________ 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
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