[gmx-users] CHCl3

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 2 21:30:08 CET 2003

On Thu, 2 Jan 2003, [iso-8859-1] Tanos C. C. França wrote:

>	Hi folks,
>	I need to perform a simulation in a box of CHCl3 but I don't know how
>should I proceed to build a box of CHCl3 instead of a box of water. Could
>someone help me ?
Build one manually first and minimize it. (The force field parameters are
already there in ffG43a1). Then build a box using genconf and equilibrate
it at appropriate temperature.

>	I wish a happy new year to everybody.
>	Tanos.
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list