[AMBER] RESTARTED DUE TO LINMIN FAILURE ...

From: Sadaf Rani <sadafrani6.gmail.com>
Date: Sun, 1 Nov 2020 15:21:01 +0000

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
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