AMBER Archive (2004)

Subject: Re: AMBER: Troubles in the NTP simulation: "vlimit exceeded".

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue May 04 2004 - 11:44:16 CDT

> type = 'TEMP0', istep1 = 1, istep2 = 500, value1 = 0.0, value2 =300.0,
> irest = 0, ntx = 1,

This is warming the system too quickly - see FAQ on equilibration.

> ntc = 1, ntf = 1,
> dt = 0.0020,

For 2fs time steps, NTC=NTF=2 is appropriate, or use 1fs time steps.

Bill Ross
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