[gmx-users] Replacement for G43b1 force field?
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.
Grade Based Engineer
Centre for Development of Advanced Computing (C-DAC)
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