[gmx-users] CHCl3 (My problem)

[Christoph Freudenberger]

Tanos C. C. França wrote:
>       My problem is that I need to perform some ps of MD at 300 K of a 
> drug solvated in CHCl3 to compare the results to experimental ones 
> obtained from a NMR experiment. But I do not know yet, how to use genbox 
> to build a box of CHCl3 instead of a water box.

Do you have an equilib. chloroform box already?
Then it's just:
genbox -cp protein_or_whatever.gro -cs chcl3_box.gro

If not, do you have the .itp-file already?
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785