Hello I use a charmm force field in gromacs. I almost finished my parametrization except for Lennard-Jones parameters. For this parameters I want to adopt the values in the charmm force field for the basic atom types.
In gromacs I have to put this parameters in the ffnonbonded.itp file in the section [ pairtypes ] and I have to give following informations: ; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS in example CP1 CP1 1 0.338541512893 0.04184 Now here is a section of information given in the charmm documentation. !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] ! !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j ! !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 ! HN1 0.0 -0.0460 0.2245 HN2 0.0 -0.0460 0.2245 The question is: How to adopt the values in the charmm force field for the basic atom types in gromacs? I do not really know what I have to write in the [ pairtypes ] section in gromacs. Thank you for helping me Greetings Lara -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
