Easiest way is probably set up the appropriate sized box for molecule 2, randomly distributed molecule 3 in appropriate number through it (genbox), then solvate that box with molecule 2, then combine that box with solvated box containing molecule 1.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of Maria Hamilton Sent: Saturday, 7 May 2011 6:04 PM To: [email protected] Subject: [gmx-users] liquid/liquid Hi all I want to simulate a liquid/liquid interface. After construction one of them in one side of the box and the other in the another side, I want to all some other molecules randomly in one of them. What should I do? Would you please help me? Thanks alot Maria
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