Re: [AMBER] Heating the system from 100K to 300K

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 7 Jan 2011 11:00:39 -0800

> nstlim=5000, dt=0.002, ntx=1, irest=0, ntpr=500, ntwr=5000, ntwx=5000,
> tempi =100.0, temp0=300.0, ntt=1, tautp=2.0, ig=209858,

irest=0 means start with no velocities from file (0K).
tempi=100.0 means initialize random velocities to 100K
temp0=300.0, tautp=2.0, means warm to 300 'quickly'.

This is not a good equilibration protocol for anything but a
small molecule, since rapid warming will disturb the structure
of anything large. See the tutorials for other warming schemes.


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Received on Fri Jan 07 2011 - 11:30:02 PST
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