[gmx-users] no temperature coupling

Cherry Y. Yates yappik4050 at yahoo.com
Mon Nov 6 08:41:34 CET 2006

Dear GROMACS developers,

I would like to do a SPC-water simulation without temperature coupling. I set tcouple to 300K and did Berenderson T-coupling first for 400 ps to equilibrate the system. Then I copy confout.gro to conf.gro, set tcoupl to no. However the Temperature of the later  similation jumped from 300K to 520K immediately and fluctuate around 520K instead of 300K. I wonder (1) what could be wrong? (2) how can I do a single simulation in which first 400 ps using some temperature coupling scheme to equilibrate the system, then do 100 ps without temperature coupling? I attached the grompp.mdp file.


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