[gmx-users] adding ions in the genion for multimeric proteins

Dallas Warren Dallas.Warren at monash.edu
Thu Sep 4 06:56:28 CEST 2014

When you bundle up the system run file (.tpr), using gmx grompp, to pass to gmx genion, it will list in the terminal output the net charge of the entire system.

Additionally, you could simply use the -neutral option and not specify the number of ions required, the script will work that out for you. 

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail. 

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