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 - 04:00:02 PDT
