AMBER Archive (2004)

Subject: Re: AMBER: what's the meaning of parameter NRUN

From: scopio (scopio_at_163.com)
Date: Tue Mar 09 2004 - 19:25:07 CST

Thank you so much!

I'm using amber6. The tutorial mentioned in my last email indicated in
the 2nd page that this tutorial is wirtten for amber6 and/or amber7. So
I'm confused about the description on NRUN.

You said 'NRUN is no longer used', but I still can find description on
NRUN in manual of amber6 and amber7. Could you explain it with more
details? Thanks in advance!

Liu JunJun

Carlos Simmerling wrote:

>which AMBER version are you using? You are
>reading the AMBER6 manual but don't say if
>you are using the old AMBER6. NRUN is no longer used.
>Carlos
>
>----- Original Message -----
>From: "scopio" <scopio_at_163.com>
>To: <amber_at_scripps.edu>
>Sent: Tuesday, March 09, 2004 8:40 AM
>Subject: AMBER: what's the meaning of parameter NRUN
>
>
>
>
>>Hi all
>>
>>The parameter NRUN in manual of Amber6 is described as followed :
>>*****
>>NRUN Number of MD-runs of NSTLIM steps to be performed; default is 1.
>>*****
>>
>>But when I was reading an Amber tutorial found at
>>http://www.chem.neu.edu/web/Course/Chm3620/Lab3Amber.pdf, papge 11, the
>>meaning of it is described as:
>>****
>>NRUN new run (=0) or restart of a previous run (=1)
>>****
>>
>>I am confused now, which one is the correct description ?
>>
>>
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