Banerjee, I understand your task but I still did not understand your problem on this way. First you should have the .pdb with methanol molecule (coordinates) and the .pdb with DMF (coordinates). Then use genconf or genbox to make a box of pure methanol (or DMF) and add another species with genbox. It seems to be the fastest algorithm as for me.
To make another systems (with another mole fraction) simply delete the molecules you do not need from the conf.gro and again use genbox to add those molecules you currently need. I hope my thoughts were clear. Vitaly On Tue, Sep 1, 2009 at 4:07 PM, Abhishek Banerjee<[email protected]> wrote: > Hi, > Thanx for your reply. I want create a mixture box of DMF and > methanol. Then I want to change the mole fraction of any one of the > component. But before that how can I equilibrate the model? > thanx > abhishek > _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
