AMBER Archive (2008)

Subject: AMBER: TIP5P water simulation with AMBER7

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Tue Apr 01 2008 - 02:14:54 CDT

Dear Users,
          I am trying to do a TIP5P water (216 molecule) simulation in NPT
ensamble at P=1 and at different temperatures starting from 300K to 210K. The
input file i am using for that is of the following structure....
*****************************************************************************
&cntrl
   irest = 1, ntx = 7,
   ntb = 2, ntp = 1, taup=0.5,
   cut = 8.0,
   ntf=2, ntc=2, tol=0.000001,
   nstlim=200000, ntpr=100,
   NTWX=10,NSCM = 1000,NTWR=500,
   ntt=1, temp0=300., tautp=0.5,
   dt=0.002,
  &end
  &ewald
  skinnb=1.0,
  &end
*******************************************************************************
  But, I am not getting the density profile of the TIP5P water correctly.
Can anybody please suggest me some useful modification of the above input
file to reproduce the density correctly. Any suggestions will be highly
appreciated.

Thanking you.

Biman Jana 

-- 
" My natural philosophical disposition is not to work on big questions. I
like working on many detailed small problems in this wonderful chemical
garden, while keeping my eyes open for the connections."

                                                  Roald Hoffmann

-- 
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