CCL: Looking for MD program to model droplets
- From: "Peeter Burk" <peeter . chem.ut.ee>
- Subject: CCL: Looking for MD program to model droplets
- Date: Tue, 18 Sep 2012 02:14:49 -0400
Sent to CCL by: "Peeter Burk" [peeter#,#chem.ut.ee]
Dear colleagues,
We are planning to extend our activities to the MD modeling of droplets in
atmosphere. Could anyone suggest a suitable program, which can be used for MD
modeling of water and also other solvent (e.g. acetonitrile, DMSO) droplets
containing some organic solutes (neutral and also cationic or anionic forms).
The program should be capable of handling droplet of several thousand molecules
in a reasonable time. So far we have had some preliminary tries with tinker and
amoeba force field with some success, but tinker seems not to be parallelized so
I would like to inquire about other (faster, better, etc.) options.
Best regards
Peeter Burk
University of Tartu, Estonia
burk(_)ut.ee