[gmx-users] Replacement for G43b1 force field?

Anirban Ghosh anirbanz83 at yahoo.co.in
Mon May 4 13:26:55 CEST 2009

I want to do a MD simulation of a GPCR protein using GROMACS vacuum force field. I want to use the old force field G43b1 (vacuum simulation) 
which is not there in GROMACS4.0.3. I would like to know which is the substitute for this G43b1 force field
from the present menu:

Select the Force Field:
 0: GROMOS96 43a1 force field 
 1: GROMOS96 43a2 force field (improved alkane dihedrals)
 2: GROMOS96 45a3 force field (Schuler JCC 2001 22 1205)
 3: GROMOS96 53a5 force field (JCC 2004 vol 25 pag 1656) 
 4: GROMOS96 53a6 force field (JCC 2004 vol 25 pag 1656) 
 5: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)
 6: [DEPRECATED] Gromacs force field (see manual)
 7: [DEPRECATED] Gromacs force field with hydrogens for NMR
 8: Encad all-atom force field, using scaled-down vacuum charges
 9: Encad all-atom force field, using full solvent charges

Should I use the 8th one? The new manual for GROMACS4.0 also does not reflect this change.
Any suggestion is welcome.


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

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