[gmx-developers] AMBER: improper dihedral for TRP
ileontyev at ucdavis.edu
Fri Apr 8 05:05:25 CEST 2011
Dihedral energy terms calculated for the same protein structure with Sorin's
port of amber and gmx4.5.4 port are notably different. The main
contradiction appears in TRP residues. In original AMBER force field and
Sorin's port the last improper dihedral for TRP is defined as
"CD1 CD2 CG CB"
while in gromacs4.5.4 amberXX.ff/aminoacids.rtp it is
"CD1 CG CB CD2".
Turning them back to "CD1 CD2 CG CB" for TRP, CTRP and NTRP residues
solves the problem.
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