AMBER Archive (2008)

Subject: AMBER: Pulling using restraintmask

From: Dirar Homouz (dirar_at_hotmail.com)
Date: Thu Dec 11 2008 - 14:30:00 CST

Dear amber users,

I'm trying to pull a certain structure using restraintmask with a specified reference file.
I'm using the following input file

************************************************************
 &cntrl
  imin = 0, ntb = 0,
  igb = 0, ntpr = 100, ntwx = 100,
  ntt = 3, gamma_ln = 1.0,
  tempi = 300.0, temp0 = 300.0
  nstlim = 100000, dt = 0.001,
  cut = 12.0
  ntr=1,
  ntrx=1,
  restraint_wt=100.0,
  restraintmask='@2276-2299',
 /
************************************************************
 with the following command

$AMBERHOME/exe/sander -O -i pull.in -o pull.out -c inpcrd -p prmtop -r rst -ref refc

The inpcrd file is different from the refc file. The last 24 atoms are shifted from their
initial positions.

When I run this simulation, it looks like my structure is being pulled to the coordinates in
the inpcrd file and that the refc coordinates are ignored.

Do you have any idea about what is going on?

Best,

Dirar

_________________________________________________________________
Suspicious message? There’s an alert for that.
http://windowslive.com/Explore/hotmail?ocid=TXT_TAGLM_WL_hotmail_acq_broad2_122008
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu