AMBER Archive (2004)

Subject: Re: AMBER: running MD simulatons

From: David A. Case (
Date: Tue Jul 06 2004 - 13:40:50 CDT

On Tue, Jul 06, 2004, sachin patil wrote:

> Interestingly, if I substitute temp0 as above to tempo that is I replaced 0
> (zero) with o (alphabet o) it gives me 3stepoutput.out file which looks
> like and then an error message-

temp0 (with a zero) is the correct spelling.
> Here is the input file:
> # Heating up the system equilibration stage 1
> &cntrl
> 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,

above clearly has temp0 (zero), seemingly in contradiction to what you

> namelist read: variable not in namelist

You have to proofread carefully, and maybe use trial and error, to figure
out how to get a correct namelist input.

...good luck...dac

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