[gmx-users] Re: Replacement for G43b1 force field?

Anirban Ghosh anirbanz83 at yahoo.co.in
Tue May 5 07:01:58 CEST 2009

Thanks a lot Justin for the reply.
I have already seen that post. But the problem is that there is no clear answer in it. Hess says that there NO G43b1 force-field now in GROMACS and G43b1 was just a modified version of G43a1 but with no residue charges. So this means that there in no vacuum force-field in GROMACS now or can I use any of other 8 force-fields for this purpose? Please rectify if I am wrong and please tell me force-field number which has the same properties as G43b1. What are following two force-fiels used for:

6. [DEPRECATED] Gromacs force field (see manual)
8. Encad all-atom force field, using scaled-down vacuum charges

There is no description in the GROMACS4 manual or the pdb2gmx man page. Please update the information.


Anirban Ghosh
Grade Based Engineer
Bioinformatics Team
Centre for Development of Advanced Computing (C-DAC)
Pune, India

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