I'm not a regular contributor, but I thought I'd comment since I just went through this exercise. I found the tutorial from the VMD group to be the easiest to follow. http://www.ks.uiuc.edu/Training/SumSchool/materials/sources/tutorials/05-qm-tutorial/part1.html This tutorial uses GAMESS, which is open source (and easy to install!). See molecularmodelingbasics.blogspot.com for detailed information to use the software, especially if you use mac. The tutorial will also teach you how to validate or correct the bond stretching force constants as well. Hope that is helpful. 2Egy
On Nov 3, 2011, at 6:26 AM, Steven Neumann wrote: > Dear Gmx Users, > > I have produced itp file using SwissParam - for CHARMM ff. As far as I know > using this topology is not a good idea and the charges of my atoms should be > parametrized. My question is how to do this? Will you suggest any reading? > > Regards, > > Steven > -- > 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 -- 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
