ritwik kavathekar wrote:
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!
check in ffoplsaanb.itp you need to take the second string from the
appropriate atomtype.
Which atom types are to be declared here?
This also happens for ffG43a2.Would be gratefull for a
solution...thanks in advance....
Ritwik.
Ritwik Kavathekar
C/O Prof Shridhar Gadre,
Theoretical Chemistry Group,
University of Pune, INDIA
www.chem.unipune.ernet.in/tcg
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