[gmx-developers] Missing dihedral define

[Zachmann, Martin]

I will try, but I dont have a redmine account yet,

so it will take a few minutes.

regards Martin

________________________________
From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se> on behalf of Berk Hess <hess at kth.se>
Sent: Friday, August 2, 2019 4:40:06 PM
To: gmx-developers at gromacs.org
Subject: Re: [gmx-developers] Missing dihedral define

Thanks for reporting this.

Could you file an issue on redmine.gromacs.org and attach the input files needed to reproduce this?

Cheers,

Berk

On 02/08/2019 16.34, Zachmann, Martin wrote:

Hello

there is a separate residue for charged GLN (QLN) in the OPLS-forcefield file aminoacids.rtp.

This residue uses the preprocessor define "dih_GLN_chi4_C_C_O_H" for a dihedral parameter set.

However, this macro is not defined anywhere (esp. not in ffbonded.itp with all the others).

The reason why grompp does not complain, is because the function push_bond() uses sscanf

   nread = sscanf(line,format,&cc[0],.....

expecting double values. When strings are read instead, the variable nread is zero, and grompp assumes

default values for this dihedral.

If I'm correct, we should either delete the non-existing macro, or have to add values for this dihedral.

Thank you for your time,

regards Martin



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