[gmx-users] OPLS-AA angle types !!

ritwik kavathekar kavathekar_r at yahoo.co.in
Sat Apr 1 06:07:16 CEST 2006

Hello all,
I am trying to include a new molecule (a long chain
lipid) into the oplsaa FF. everything is fine except
the angle types and dihedrals. the RB dihedrals were
calculated and declared in the ffoplsaabon.itp as
described in the manual
the angles are given here:

CH2    OC     CH1     1    109.5       380.0   ;CE1   
N1    C19     OB      1    124.0       730.0   ;CE1   
OC    C49     OD      1    109.5       520.0   ;CE1   

on compiling i get the following warnings :
Fatal error:
Bonded/nonbonded atom type 'CH2' not found!

Which atom types are to be declared here?
This also happens for ffG43a2.Would be gratefull for a
solution...thanks in advance....

Ritwik Kavathekar
C/O Prof Shridhar Gadre,
Theoretical Chemistry Group,
University of Pune, INDIA


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