What if you try without restraints? If that works, then worry about the
restraints.
Also, you could search the code for 'No offset found for match' to get
clues.
Bill
On 6/14/17 6:14 PM, Ramin Salimi wrote:
> 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
>
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Received on Wed Jun 14 2017 - 18:30:03 PDT
