spoel at xray.bmc.uu.se
Sun Aug 18 14:28:36 CEST 2002
On Sun, 2002-08-18 at 14:04, mojtaba alaei wrote:
> Dear Dr.spoel
> I wrote:
> >If you do not have an infinite molecule it is usually fine, as long as
> >your molecule is shorter than 3 box lengths, otherwise the same env.
> >var. has to be set. What do you mean?Can gromacs do it?
> and you wrote:
> How can I do it?Which program sould I use?
you should generate the toplogy somehow. For simple systems you can try
x2top, otherwise write a program yourself to generate it. The topology
is described in the manual.
You haven't said what kind of system you want to study.
> Sincerely yours
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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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