[gmx-users] Errors about dihidral angle type 9 in free energy perturbation
jalemkul at vt.edu
Thu Dec 4 13:55:45 CET 2014
On 12/4/14 2:32 AM, Jianguo Li wrote:
> Dear All,
> I am trying to use free energy perturbation module of gromacs to do hamiltonian replica exchange using CHARMM27 all-atom force field (with CMAP) - version 2.0
> I am using 4.5.4 version of gromacs
> according to manual (Table 5.5), it allows to perturb dihedral angles: proper dih. multi, ftp 9, phi and k are allowed under 'F.E.'
> I have edited charmm files( ffbonded.itp and also ffnonbonded.itp) for "state B" parameters.
> but when I run simulations, it throws following error (for 23 lines):
> ERROR 1 [file topol-edited-charmm.top, line 1453]:
> Cannot automatically perturb a torsion with multiple terms to different
> Please specify perturbed parameters manually for this torsion in your
> What is the fix for this?
> Why gromacs is not recognising the 'state B' parameters?
Because you haven't supplied any. In this case, you need to explicitly write
state A and B parameters in the topology.
> I also tried to do this with higher version of gromacs (including latest). It throws the same error.
> Thank you very much for your time.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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