Hello, I have some questions concerning the implementation in Gromacs:
1) I want to model a rigid anion of an IL (fixed bonds and angles). The cation is flexible. How can I do that without using constraint types? With LINCS or SHAKE, I can only fix, for instance, bonds with H atoms or all atoms. Can I use high values for the force constants? 2) When implementing improper dihedrals, I write the sequences of the four atoms in the [dihedraltypes] and then fix them in the [dihedral] directive. But I always get the error that the impropers are not defined in the default. What is my problem? I use function type 2. The sequence of impropers is: center atom - neighbor atom - neighbor atom- neighbor atom, as I saw in the manual. 3) For function type 1 of the dihedrals, I implement the equilibrium angle, the force constant and the multiplicity (one value for all kinds). What should I do if I have, for instance, three equilibrium angles, different for the multiplicities (n=1,2,3). How can I implement that in the top file? Thanks for your efforts! Regards, Thomas -- Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de -- 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
