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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Mar 21 2017 - 17:00:02 PDT
