[gmx-users] Fw: charmm27 in gromacs- grompp error
jalemkul at vt.edu
Thu Jun 13 17:48:48 CEST 2013
On 6/13/13 12:37 AM, Revthi Sanker wrote:
> Dear all,
> I am using charmm27 forcefield in gromacs for performing all atom simulations (system comprising of DOPC, cholesteryl ester and protein) .I got the itp file for dopc from the lipid book in which they have mentioned #include "charmm27.ff/ffbonded.itp" and "charmm27.ff/ffnonbonded.itp" to source to these for the parameters of each bond, angle dihedral etc based on the atom types instead of mentioning explicitly each numerical value from the gromacs directory.But it could not read the file and displayed:
> Syntax error - File ffbonded.itp, line 2 Last line read: '[ atomtypes ]' Invalid order for directive defaults
ffbonded.itp should not be defining atomtypes, thus the directive is out of
order in some way.
> When I commented those lines and again ran grompp, it generated the following error:
> No default Angle types
> No default Ryckaert-Bell. types.
> Kindly suggest me in this
Something is badly wrong with the files you're using, but based on the limited
information you have provided, there is nothing anyone can suggest but to refer
to Chapter 5 of the manual for required topology hierarchy. Certain directives
must precede others.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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