[gmx-users] D-Ala topology for OPLSAA

Attila Borics aborics at bif12.creighton.edu
Tue Feb 4 22:18:37 CET 2003


I try to simulate a peptide containing D-Ala.
I couldn't find this residue in OPLSAA's residue topology, 
and since chirality is not defined by impropers as it is in GROMOS96,
I'm a bit confused what should I use. Define an additional improper for
the residue ALA, and insert it to .rtp as DALA, or try to manipulate
with the dihedrals? If someone had this problem before please help me.
Maybe someone already created a residue topology for D-Ala in OPLSAA.
I would appreciate any help.

Attila Borics <aborics at bif12.creighton.edu>

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