Try using a neutral single-quote - yours are slanted, the rightmost of
these [`'’]. Center one should work.
Bill
On 3/21/17 4:43 PM, Chase Zagorec-Marks wrote:
> Hello,
>
> I have been attempting to complete a simulation at constant pH in explicit solvent on an eleven residue peptide chain while having SHAKE turned off for the residues of this chain, but every time I try to do so I get the error:
>
> Error in group input::atommask.f::tokenize
> illegal symbol in maskstr:‚
>
>
> My input file is:
>
> Explicit solvent constant pH production
> &cntrl
> imin=0, irest=1, ntx=5,
> ntpr=100, ntwx=100, ntwr=100,
> nstlim=10000000, dt=0.0005, ntt=3,
> tempi=300, temp0=300, tautp=2.5, ig=-1,
> iwrap=1, ntc=2, ntf=1,
> saltcon=0.1,
> nrespa=1, icnstph=2,
> ntrelax=400, ntxo=2,
> solvph=5.0, ntcnstph=200,
> gamma_ln=5.0, ioutfm=1,
> noshakemask=’:1-11’,
> /
>
> I have tried removing the “,” at the end of the noshakemask=‘:1-11’, line and the same error was returned. Is this possible that this is occurring because I added the noshakemask after the equilibration step and did not include it in previous stages, or is there something else that I am missing?
>
> Thanks,
> Chase Zagorec-Marks
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Received on Tue Mar 21 2017 - 17:00:02 PDT
