Re: Re: CCL:How can get charge distribution fastly and correctly in MDS of
- From: Li Guo Hui <chenhua %-% at %-% ms.dicp.ac.cn>
- Organization: Dalian Institute of Chemical Physics
- Subject: Re: Re: CCL:How can get charge distribution fastly and
correctly in MDS of biomolecules.
- Date: Fri, 15 Oct 1999 22:2:8 +0800
from what you told me, i got that:
in principle, one should calculate charge distribution in molecule for each time
during simulation. major reason is that one cannot do this job just because it
time very much if calculating for all steps. another minor reason is that
with polarizale isnot existing.
Best Wishes With You
Li Guo Hui
State Key Lab of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences