Hi I asked a similar question a year ago about implementing CMAP in FEP calculations for gromacs 4.5.4. At the time I could not get the simulation to run with CMAP as it came up with: Fatal error: > Function type CMAP Dih. not implemented in ip_pert
Helpfully, Mark suggested a modification to the code to get round this issue, but I am unclear as to whether in the newer version of gromacs (4.5.5) CMAP terms can actually be scaled from state A to state B or whether for all values of lambda this part of the potential remains in state A even if I were to manually write state B CMAP terms in the topology file and the code no longer gives a warning. In addition, for CHARMM, and other FFs, there are some dihedrals which have multiple potentials, using the dihedral function type 9. I have manually specified the state B parameters for these (and all other dihedrals) in my topology file but get the error message: Cannot automatically perturb a torsion with multiple terms to different form. Please specify perturbed parameters manually for this torsion in your topology! Is there a way to implement scaling of these multiply defined dihedrals in FEP calculations? Many thanks for your help Louise -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
