[gmx-users] NPT, freezegroups and Position Restraints.

HANNIBAL LECTER hanniballecter13 at gmail.com
Mon Aug 19 17:32:17 CEST 2013


I have been performing NPT simulations with CNT, Protein and water.
However, when I freeze the CNT, the system crashes with segmentation fault.

If I use position restraints, the temperature of the system is lower than
what it is expected to be. I am using sd coupling.

If I couple the protein, CNT and SOL separately, the temperature of the
peptide is lower than 300K (~395K) while the temperature of the CNT is
157K. The target temperature is 300K in all cases. Can any please explain
why such discrepancies are occurring?

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