Thanks! That was the problem, and it is no longer returning an error.
Thanks,
Chase
> On Mar 21, 2017, at 5:49 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
> 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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>>
>
>
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Received on Wed Mar 22 2017 - 10:30:02 PDT
