Dear Amber users and developers,
when running restrained minimization
I receive error message "error in reading namelist cntrl".
Is the error in restraintmask syntaxis or somewhere else?
The input is:
minimization with backbone restrained
&cntrl
imin=1,
maxcyc=4000,
ncyc=2000,
ntb=1,
ntr=1,
cut=12.0,
restraint_wt=100.0,
restraintmask='.{P, OP1, OP2, O5', C5', H5', H5'', C4', H4', O4', C1',
H1', C3', H3', C2', H2', H2'', O3'', HOP3, OP3}'
/
Thank you in advance,
Nick
Nikolay Kuzmich
Department of Drug Safety,
Research Institute of Influenza,
WHO National Influenza Centre of Russia,
15/17 Professor Popov St.,
Saint-Petersburg
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Received on Wed Mar 14 2018 - 08:30:02 PDT
