David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 15 21:21:40 CET 2002
On Fri, 15 Mar 2002 nesanfor at criba.edu.ar wrote:
> In order to behave as spc model I should name the xtal-W as HOH or H2OE to
>behave as spce... Right?
If you tried it out, you would see that you always get spc. It's only one
character to change in the topology if you really want SPC/E, but for
solvation it may not be the best model.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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