[gmx-users] To calculate temperture of the specific molecules after simulation.
Krishna Mohan Gupta
chekmg at nus.edu.sg
Tue Sep 22 07:53:55 CEST 2015
Dear Gromacs users,
I need to calculate temperature of molecules in a particular region after equilibration run (NVT or NPT) but during simulation molecules will exchange from one region to another.
Can anyone have any suggestion in this regards ?
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