[gmx-users] [help]How to produce .top file from Material Studio

szewczyk at ualberta.ca szewczyk at ualberta.ca
Tue Mar 23 05:54:04 CET 2010

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!


Quoting "Yang Ye" <leafyoung at yahoo.com>:

> No way from MS. Check x2top.
> Yang YE
> On Mon, Mar 22, 2010 at 10:42 PM, ?? <chengdi123000 at 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: chengdi at mail.ustc.edu.cn
>> Tel.: +86-15321055911
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> Regards,
> Yang Ye

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