Dear All
I am doing my second step of minimization to minimize the whole system but to keep two end atoms fixed. However, I get the following WARNING, but the minimization is still going on, and is printing the output file:
WARNING **: No offset found for match "n" at page 421 after processing 1 results
This is my input file to minimize the whole system:
Minimize solute and solvent
&cntrl
imin=1, ntmin=1, nmropt=1,
maxcyc=10000, ncyc=5000,
ntb=1, ntp=0, cut=10.0, nsnb=20,
ntc=1, ntf=1, ntx=1, irest=0,
ntpr=100, ntwr=100,
ioutfm=1, ibelly=0, ntr=0,
iwrap=0, igb=0,
&end
&wt type='DUMPFREQ', istep1=10 /
&wt type='END' /
DISANG=dist_nmropt.RST
DUMPAVE=dist_vs_nmroptchange
LISTIN=POUT
LISTOUT=POUT
/
where dist_nmropt.RST is:
&rst
iat=2,382,
r1=0,
r2=44.9179,
r3=44.9179,
r4=9999,
rk2=50.0,
rk3=50.0,
&end
I got the value of r2=r3=44.9179 by measuring the distance from the output coordinate file of the first minimization step with CPPTRAJ. I feel it has something to do with using the restraint since with switching off the nmropt option, it has not printed that warning so far. But why does it show the warning with nmropt=1? is it important?
I would appreciate any help.
Regards
Ramin
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 14 2017 - 18:30:02 PDT
