Re: [AMBER] restraintmask, error in reading namelist cntrl

From: Dr. M. Shahid <mohammad.shahid.gmail.com>
Date: Wed, 14 Mar 2018 16:51:25 +0100

Hi,

you need to insert a blank new line before &cntrl and then try again.
HTH,

--
Shahid.
On Wed, Mar 14, 2018 at 4:10 PM, Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> 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 - 09:00:03 PDT