[gmx-users] GROMOS-96 proper dihedrals

[Dallas Warren]

Gerrit,

>However, there was an issue with pdb2gmx that should have been fixed
>by now. The faulty version was not reading in two times the same
>dihedral from the rtp file. So if you're using pdb2gmx and you have
>defined your residue with two different dihedrals over the same
>torsion in the rtp file, check in the topology if there are indeed two
>propers!

Thank you.

Yes, I did try adding it to pdb2gmx, but it only inserted the last dihedral 
defined.  So I just added them to the topology file and appears to be doing 
what it should be at the moment.

However, I think I may try and combine the multiple dihedrals together into 
a single expression, going to have a go at that next week ....

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
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