[gmx-users] .rtp files

[Daan van Aalten]

sorry, got the link wrong:

http://davapc1.bioch.dundee.ac.uk/programs/prodrg/prodrg.html


On Sat, 8 Sep 2001, Pedro Loureiro wrote:

> Hello,
> 
> I am still a "kindergarten" user of GROMACS, but already with serious troubles:
> 1)In the file ffgmx.rtp, we can read in the [ bondedtypes ] field that the dihedrals function is set to 1. But I do want to use both 1 and 3 functions in my molecule (DPPC). In fact, even after the [ dihedrals ] field of the  [ DPPC ] molecule in the ffgmx.rtp file has been written explicitly by me, with both 1 and 3 dihedral functions, the ??.top output of pdb2gmx program contained only dihedrals of type 1 ! I have not forgotten to use the CP2, CP3 atom types in the type 3 dihedrals.
> Must I re-compile the program, after making such modifications in the ??.rtp files ?
> 2)The program grompp complains that the angles in the [ angles ] field of my ??.top (output of pdb2gmx) don't exist in the ffgmx force field. Why ? I am surprised with that because the [ angles ] field in the .rtp file is optional, and I only have to write it down, should I want to override the .itp values.
> Could anybody help me ?
> Bye.
> 
> Pedro L. Loureiro  
> 


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Dr. Daan van Aalten                    Wellcome Trust CDA Fellow 
Wellcome Trust Biocentre, Dow Street   TEL: ++ 44 1382 344979 
Div. of Biol.Chem. & Mol.Microbiology  FAX: ++ 44 1382 345764 
School of Life Sciences                E-mail: dava at davapc1.bioch.dundee.ac.uk
Univ. of Dundee, Dundee DD1 5EH, UK    WWW: http://davapc1.bioch.dundee.ac.uk 

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