[gmx-users] Function type Fourier Dih. not implemented in ip_pert

[Dr. Vitaly Chaban]

Since I do not couple intramolecular interactions, why those dihedrals
play any role?

Thank you.

Dr. Vitaly V. Chaban


On Mon, Mar 31, 2014 at 5:33 PM, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:
> Program mdrun_mpi, VERSION 4.6.2
> Source code file:
> /gromacs-2014.01.14-12-21-22-nbreLi.itsi/gromacs-4.6.2/src/gmxlib/topsort.c,
> line: 136
>
> Fatal error:
> Function type Fourier Dih. not implemented in ip_pert
>
> What is this while running free energy code? How to get rid og it?
>
>
> free-energy = yes
> nstdhdl = 10
> couple-moltype = to
> sc-power = 1
> sc-sigma = 0.3
> sc-alpha = 1.0
> couple-intramol = no
> couple-lambda1 = vdw-q
> couple-lambda0 = none
> foreign-lambda = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
> init-lambda = 0.1
>
>
> Dr. Vitaly V. Chaban