[gmx-users] Vacuum simulation freezes the system
ulmschne at caspur.it
Wed Oct 13 14:57:35 CEST 2004
I have found that during a vacuum simulation my peptide (gly-gly-gly)
slowly freezes when i use the Berendsen thermostat. I have checked that
this applies to all proteins in water, for example with the nmr1
tutorial supplied with the gromacs distribution (just change the number
of steps to 100000 or so).
My question is this: How can i perform a realistic simulation in vaccuum
that does not freeze? I.e. what do i need to change in the mdp-file?
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