AMBER Archive (2005)

Subject: AMBER: center-of-mass distance restraints

From: JAVIER PEREZ (javier.perez_at_uab.es)
Date: Thu Jun 02 2005 - 06:14:15 CDT


Hello amber users,

I am trying to run a minimization using center-of-mass distance restraints.

Next, you can show the input files I use for this kind of minimization:

min.in

 &cntrl
  imin=1, nmropt=1,
  ntx=1, irest=0, ntrx=1,
  ntb=1, igb=0, nsnb=25,
  ipol=0, gbsa=0,
  dielc=1.0, cut=8.0, intdiel=1.0,
  scnb=2.0, scee=1.2,
  ibelly=0, ntr=0,
  maxcyc=15000
 &end
 &wt type='END' &end
DISANG=./dist5.f
----------------------
dist5.f

&rst
iat=-1,-1,
iresid=1,
ir6=0,
r1=0.00,
r2=5.0,
r3=5.0,
r4=99.0,
rk2=1.0,
rk3=1.0,
igr1=1,1,1,1,10,11,
grnam1(1)='NP3', grnam1(2)='C06', grnam1(3)='C13', grnam1(4)='NP6'
grnam1(5)='P01',grnam1(6)='P01',
igr2=2,2,3,3,5,8,
grnam2(1)='C02', grnam2(2)='C05', grnam2(3)='C02', grnam2(4)='C05'
grnam2(5)='O2', grnam2(6)='O2',
&end

My idea is to fix the center-of-mass distance in 5.0 A and minimize the
system. Nevertheless, the minimization blows up and I obtain next message
at the end of the output file:

Error: Too many atom ranges need to be stored for center-of-mass distance
restraints. MAXGRP = 11. This needs to be increased.

Where can I modify the maxgrp parameter? I read the manual but I didn't find
anything about this parameter.

Accept any suggestion. Thanks in advance.

Javier

Javier Perez

Chemistry Department
Universitat Autonoma de Barcelona
Campus Bellaterra
Spain

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