AMBER Archive (2004)

Subject: AMBER: RE:sander8

From: Vincent Bisetty (bisettyk_at_dit.ac.za)
Date: Tue Oct 12 2004 - 02:19:35 CDT

Dear Carlos,
Thanks for your suggestions- it finally worked. After minimization, I
used ambpdb to generate my pdb files-and the measured torsion angles
were the same. Heres my 2 input files ( min.in and rst.f).
Now I am looking for a dihedral angle driver for amber8. Any
suggestions..
regards, vincent.

min.in
...
minimization
 &cntrl
 imin=1, maxcyc=5000, ncyc=5000, ntmin=1,
 drms=0.001, dielc=1,
 ntx = 1, dt=0.002, nmropt=1,
 ntb=0, cut=10.0, temp0= 200, tempI=200,
/
 &wt type='END' /
  LISTOUT=POUT
  DISANG=rst.f
..........

rst.f
.....
 &rst iat= 5,7,9,32, r1=-210, r2=-180, r3=-180,
      r4=-150, rk2=50, rk3=50, /

  &rst iat=7,9,32,34, r1=-210, r2=-180, r3=-180,
      r4=-150, rk2=50, rk3=50, /
  &rst iat=0
/

Dr K Bisetty
Senior Lecturer
Department of Chemistry
Steve Biko Campus
Durban Institute of Technology
P O BOX 1334
Durban
4000
Tel : +27-031-2042311
Fax : +27-031-2022671
"ND-4-SPD"
bisettyk_at_dit.ac.za

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