[gmx-users] how to make topol.top file for mixed solution

Justin A. Lemkul jalemkul at vt.edu
Mon Nov 7 04:03:16 CET 2011

Justin A. Lemkul wrote:
> cuong nguyen wrote:
>> Dear,
>> 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:
> http://www.gromacs.org/Documentation/Tutorials#Heterogeneous_Systems

Also possibly useful:




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list