On Fri, Mar 07, 2003, amber.heimdal.compchem.ucsf.edu wrote:
>
>
> when we solvate in LEAP with a non-water solvent and more than one box is
> needed to solvate, some strange lanes between solvent boxes appear in the
> final system. I think that this is due to the unproper definition of the
> closeness parameter for the NEW solvent.
>
> i) is this behaviour normal??
Yes.
> ii)is it somehow avoidable??
Only by changing the code. The idea is that these initial infelicities will
go away upon equilibration.
...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Fri Mar 07 2003 - 18:53:01 PST
