Hi,
I run my simulations in Gromacs but I generated my structure in
Materials Studio as well and I agree with Yang Ye - MS will not give
you the .top.
It`s either x2top or by hand if your system is quite simple or if you
can create a topology of one molecule which then can be multiplied
with genconf and/or editconf in Gromacs.
Good luck!
Paula
Quoting "Yang Ye" <leafyo...@yahoo.com>:
No way from MS. Check x2top.
Yang YE
On Mon, Mar 22, 2010 at 10:42 PM, ?? <chengdi123...@gmail.com> wrote:
Hi,everyone
I have build a SiO2 structure in Material Studio, And I've set the xyz
coordinates and force field parameters of the structure. Is there some tool
or method to produce a .top file from MS. I do not want to write .top file
line by line.
Thanks.
Di Cheng
University of Science and Technology of China
Hefei, Anhui Province 230026
P. R. China
E-mail: chen...@mail.ustc.edu.cn
Tel.: +86-15321055911
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Regards,
Yang Ye
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