[gmx-users] Question about embedding a force field with no torsion term
Hi all, Recently I want to embed a force field ( Chem. Mater., 17 (23), 5658 -5669, 2005) in gmx. In the paper, It is said that the force field parameters are consistent with GROMACS. The energy expression has a form as follows: E= E(bond) + E(angle) + E(coulomb) + E(vdW) Note that there is no torsion term, I write an itp file manually and use nrexcel 2 in my molecule. I am not sure about how to deal with the 1-4 interactions, because when I include with the opls force field, gmx still generates 1-4 interactions. Is it necessary for having 1-4 interactions here? If necessary, how to make that force field consistent with opls ff ? Thanks in advance! ___ gmx-users mailing listgmx-users@gromacs.org 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
Re: [gmx-users] Question about embedding a force field with no torsion term
Bo Zhou wrote: Hi all, Recently I want to embed a force field (/ Chem. Mater.,/ *17* (23), 5658 -5669, 2005) in gmx. In the paper, It is said that the force field parameters are consistent with GROMACS. The energy expression has a form as follows: E= E(bond) + E(angle) + E(coulomb) + E(vdW) Note that there is no torsion term, I write an itp file manually and use “nrexcel 2” in my molecule. I am not sure about how to deal with the 1-4 interactions, because when I include with the opls force field, gmx still generates 1-4 interactions. Is it necessary for having 1-4 interactions here? If necessary, how to make that force field consistent with opls ff ? You can make it do what you want. See chapters 4 5 of the manual. Mark ___ gmx-users mailing listgmx-users@gromacs.org 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
