try quotes around the restraintmask such as this one:
restraintmask = '.CA,C,O,N'
On Wed, May 29, 2019 at 6:30 AM Sadaf Rani <sadafrani6.gmail.com> wrote:
> Dear Amber users
> I am trying to minimise my protein with following input:-
>
>
> Minimization with restraint on heavy atoms except water and hydrogen
>
> &cntrl
>
>
>
> imin=1,
>
> irest=0, ntx=1,
>
> maxcyc=2000, ncyc=100,
>
> ntpr=50,
>
> cut=10.0,
>
> ntb=2, ntp=1,
>
> ntr=1,
>
> restraintmask= [:* & !.H=] &![WAT| .Na+=],
>
> restraint_wt=50,
>
> /
>
> However every time I am receiving error
>
> ' error in reading namelist cntrl'
> Can any one suggest me what is wrong in syntax please?
>
> Thank you
> Sadaf
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Received on Wed May 29 2019 - 04:00:03 PDT
