I would make a new residue in the .rtp file. Catch ya,
Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@pharm.monash.edu.au +61 3 9903 9167 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. > -----Original Message----- > From: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] On Behalf Of Matteo De Chiara > Sent: Monday, 14 June 2010 8:05 PM > To: gmx-users@gromacs.org > Subject: [gmx-users] FEP for amino acid mutations. > > Dear GROMACS users, > I would like to perform a FEP calculation mutating a residue outside > the active site of a protein. > I was wondering if I have to create a .itp file for the mutation or it > is possible to modify the .rtp file ( adding the state B parameter to > the amino acid I would like to change). Of course, in this case, I > will create a new amino acid type identical to the one I would like to > mutate in order to act only on the amino acid in a specific position. > > Thanks for your help! > > matteo > > > > -- > > Ph.D. Student > Matteo De Chiara > Dept. of Molecular Biology, University of Siena > > Via Fiorentina 1, > 53100 Siena Italy > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
