Hello amber users,
I am trying to run a minimization using center-of-mass distance restraints with Sander (AMBER7).
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=./min.file
----------------------
min.file
&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, MSc
Chemistry Department
Universitat Autonoma de Barcelona
Campus Bellaterra
Spain
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Received on Tue Oct 11 2005 - 21:53:01 PDT
