[gmx-users] how to set charge 0 in the source code for PME
Shi, Yu (shiy4)
shiy4 at mail.uc.edu
Thu Jul 25 18:11:13 CEST 2013
My system is composed of an ion(CL-) and waters.
In the .top file the charge of CL is -1.
PME-USER is used to deal with electrostatics.
Now I would like set CL charge as 0 in the source code,
in order to turn off the ELECTROSTATIC FORCE of Reciprocal part between CL and waters.
Anyone has the idea where to change the code?
Or, I could set CL charge as 0 in .top file, and PME-USER is still used.
Then in the code, how to set CL as -1 in the code for ELECTROSTATIC FORCE of Real part?
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