Quoting César Ávila <[email protected]>: > Hi, > I would like to add topology and parameter information for a custom residue > to the CHARMM forcefield on GROMACS 4.5.3. Which are the files that I should > edit for this? Should I also perform some units conversion?
The .rtp and perhaps .hdb (if you need hydrogen reconstruction) are what you likely need to modify. If you need to introduce new atom types, then you'll need to modify almost everything else, as well. Unit conversion will depend on what type of parameters you have and in what units. See Chapter 2 of the manual for required units. -Justin > Thanks > Cesar > ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
