[gmx-users] Force Field Problem

selent at gmx.de selent at gmx.de
Thu Apr 12 14:33:34 CEST 2007

Dear GROMACS User,

I would like to perform a MD simulation (using a united-atom force field) of a receptor in a lipid bilayer, introducing a ligand which contains covalently bound flour.
The problem is:
(1) The GROMOS-96 force field only deals with single non-ionic flour atoms and not with those covalently bound to other atoms. 
(2)The manual 3.3 on page 84 has a list of atoms for the GROMOS-87 force field including the Fluor atom and a warning message of usage.

list of atoms in the manual 3.3.:
F was taken from ref. [49],
CP2 and CP3 from ref. [46] and references cited therein,
CR5, CR6 and HCR from ref. [74]
OWT3 from ref. [48]
SD, OD and CD from ref. [50]

Warning in the manual 3.3.:
Note that we recommend against using these parameters in new projects since they are not well-tested.

Is there a united-atom force field with appropriate parameters for covalently bound fluor? I will appreciate any comment,

Many thanks,

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