[gmx-users] All atom force field

Andrew Horsfield horsfield at fecit.co.uk
Wed Oct 10 18:28:35 CEST 2001


Gromacs has the ffgmx2 all atom force field. This has a reduced range of
residues in its .rtp file compared with ffgmx. If I were to copy over the
residues from ffgmx to ffgmx2 I would have to replace compound atoms (CH3
etc) with separate ones. This creates the problem of assigning charges.
How important is it to get the charge assignments to individual atoms in a
residue correct (which I have to work out), as opposed to the net charge
on the residue (which I can get from the ffgmx file)?



   Andrew Horsfield       e-mail: horsfield at fecit.co.uk 
    FECIT, Hayes Park Central, Hayes End Road, Hayes,
           Middlesex UB4 8FE, United Kingdom.           
   phone: +44-(0)20-8606-4653  FAX: +44-(0)20-8606-4422 

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