AMBER Archive (2007)

Subject: AMBER: Value of taup for bulk TIP5P water simulation(amber7)

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Mon Nov 26 2007 - 13:25:37 CST

Dear Users,
           I am trying to simulate a system of 216 TIP5P water molecules in
NPT simulation. I need to calculate diffusivity and Fs(k,t) from the
production run. I have used TAUP = 0.2 for the equilibration run. Can you
suggest me the the value of TAUP for the production run and recomended run
length with which i can get the correct results. Any kind of suggestions
will be highly appreciated.

Biman Jana 

-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu