[gmx-users] dmso solvent

[Christoph Freudenberger]

aswin narain wrote:
> genbox -cp c_conf.gro -cs dmso -p c.top -o c_box
[snip]
> Added 3737 molecules
^^^^^^^^^^^^^^^^^^^^^^
> Generated solvent containing 14948 atoms in 3737
> residues
[snip]
> tail c.top
> ;  1    1       1000       1000       1000
> ; #endif
> 
> [ system ]
> ; Name
> Protein
> 
> [ molecules ]
> ; Compound        #mols
> Protein             1
DMSO		3737

Just add the above line to your .top file. Looks like genbox
only writes water molecule (resname SOL) to the .top, but
you get the number of molecules added from the genbox output.

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785