[gmx-users] CMAP Dihedrals and free energy perturbations
Louise.Wright at warwick.ac.uk
Tue Aug 16 11:50:31 CEST 2011
I was wondering if anyone could help me. I am trying to use Gromacs 4.5.4 to do some free energy calculations. I am using the CHARMM forcefield with CMAP and keep getting the error message:
Function type CMAP Dih. not implemented in ip_pert
I noticed that someone had posted a while ago about a similar message for Improper Dihs. and that the solution to this was an extra line added to topsort.c. I think I need to add a line to topsort.c too for F_CMAP but am slightly unsure of what to do.
Any help would be appreciated. Is there an easy way to carry to carry out free energy perturbation calculations in Gromacs when using CMAP in the potential was well?
Thanks in advance
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