[gmx-users] error in ffG43a1p force field
jimkress_58 at kressworks.org
Fri Jul 24 16:20:15 CEST 2009
He didn't have a CC: to smithgr at cancer.org.uk so he probably felt he had to
resubmit the question, LOL.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Justin A. Lemkul
Sent: Friday, July 24, 2009 7:22 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] error in ffG43a1p force field
> i am trying to run md for protein-peptide complex. the peptide has
> phosphorylated tyrosine.
> i got the following error when i run pdb2gmx
> Fatal error:
> Error in hdb file ffG43a1p.hdb:
> Wrong number of control atoms (2 iso 3) on line:
So, did you follow Mark's advice and read section 5.6.2? Repeating a
without reference to previous help is usually a fast way to get ignored.
Demonstrate that you are willing to help yourself before you expect to get
free help :)
This is indeed a formatting issue. The ffG43a1p force field was designed
use with Gromacs-3.1.x, when formatting of these files was slightly
They are quite easy to fix, if you read the manual.
> 1 1 N -C CA
> I also tried with phosphoserine, i got the same error as for
> I am using gromacs-4.0.2.
> I would greatly appreciate if some one help me to solve this error.
> Thanking you,
> Yours sincerely,
> gmx-users mailing list gmx-users at gromacs.org
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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