Dear Amber users
I am submitting a minimization of protein ligand complex in 3 steps for
which inputs are as below:-
Min1.in
Minimization with Cartesian restraints for the solute
&cntrl
imin=1, maxcyc=100000,
ntmin=1, ncyc= 10000,
ntpr=5,
ntr=1,
&end
Group input for restrained atoms
25.0
RES 1 491
END
END
Min2.in
MIN-02 (1000 of SD and rest CG with 5 kcal force constant)
&cntrl
imin=1, maxcyc=100000,
ntmin=1,
ntpr=5,
ntr=1,
&end
Group input for restrained atoms
5.0
RES 1 491
END
END
Min3.in
Minimization of the entire molecular system
&cntrl
imin=1, maxcyc=50000,
ntpr=5,
&end
But I'm getting following error message in all of three steps:
RESTARTED DUE TO LINMIN FAILURE ...
***** REPEATED LINMIN FAILURE *****
***** SEE
http://ambermd.org/Questions/linmin.html FOR MORE INFO *****
Could you please suggest why I am getting this error even though I have
removed restraints?
Looking for your kind reply please.
Thanks
Sadaf
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Received on Sun Nov 01 2020 - 07:30:02 PST
