[gmx-users] how to make topol.top file for mixed solution
nvcuong68 at gmail.com
Mon Nov 7 06:26:50 CET 2011
Thanks a lot Justin. I created a box containing mixed solution of 20
hexanol molecues and 20 octanol molecules in water. However, when I run
grompp and mdrun commands, gromacs noticed errors with the topol.top file
for this mixed system.
So please help me to create a suitable topol.top file to this system.
Thanks a lot.
2011/11/7 Justin A. Lemkul <jalemkul at vt.edu>
> Justin A. Lemkul wrote:
>> cuong nguyen wrote:
>>> I would like to create a solution of mix substances (hexanol and
>>> octanol) in water. I got top files and gro files of these alcohols from
>>> PRODRG server. However I do not know how to mix these top file to create
>>> topol.top file for this mixture.
>> Please read the tutorial:
> Also possibly useful:
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981
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