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

[David van der Spoel]

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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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