Quoting Panwang Zhou <pwzhou.dicp.ac.cn>:
> Hello, Amber users
>
> I'm trying to build a DMF solvent box using the gaff force filed. The
> initial solvent box was built using the xleap, then the MD studies were
> performed to equilibrate the solvent box. After equilibrium, the density of
> the solvent box was about 0.976 g/cc, which seems to be in accord with the
> experimental value (0.9445g/cc). The other properties I have not checked.
>
> Can anyone tell me how to extract the final solvent box from the obtained
the box information is printed in the last line of .rst or mdcrd
you should read x y z and three angles (for example just tail :)
74.6826000 73.3782000 73.8666000 90.0000000 90.0000000 90.0000000
best wishes
fATIMA
> .rst or .mdcrd files? I want to obtain the "off" file which can be directly
> loaded by xleap.
>
>
>
>
> Panwang Zhou
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379195 Fax: 0411-84675584
> 2008-06-19
>
--
Dr. F.Chami
Science Lab.
Department of Chemistry
Durham University
South Road Durham, DH 1 4 LE
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Received on Sun Jun 22 2008 - 06:07:34 PDT
