[gmx-users] gmx insert-molecule issue- not getting the number atoms inserted wanted

Joydeep Munshi jom317 at lehigh.edu
Thu Feb 15 18:53:31 CET 2018


I have a system of polymer(P3HT)-fullerene system. I am using initially
Insert-molecule command to insert N number of P3HT molecules followed by
PCBM molecules. Finally I am solvating the system using Solvate command.

While I am trying to insert N=300 atoms it is successfully inserting all of
them. However, while I am inserting more than 350 molecules, it is failing
to do that. I tried to increase -try flag to 25000-30000 so that it can
insert. But I am failing to do that.

However my box does have empty volume after inserting, say 350 P3HT
molecules, when it is failing to insert more. Is there any way to get this
done efficiently to insert more atoms to the system?

Is there any option to insert molecules using parallel processing.

Thanks in advance.

*Thanks and regards,*
*Joydeep Munshi,*
*Graduate Research Assistant,*
*Packard Lab 375,*
*Mechanical Engineering and Mechanics,*
*Lehigh University*
*Contact: (484)-821-6702*

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