Dear Amber users,
I am trying to perform a minimization for a system set up with POL3
water box and ff02 force fields. It has 24 Ca2+ and 20 Cl- ions.
While performing a restrained minimization with the code below, I get a
LINMIN error. From previous posts in the mailing list, people have
continued with their simulations despite the error. But in my case, the
minimization stops completely. The minimization which has 4000 steps, stops
in 200 steps. If this is because of bad contacts, what can I do to remove
it? Is there any way to proceed after this?
Minimization code:
Minimization with Cartesian restraints for the solute
&cntrl
imin=1, maxcyc=400, ncyc=100, ntc=2, ipol=1,
ntpr=50, ntr=1
$end
Group input for restrained atoms
500.0
RES 1 172
END
END
Error:
... RESTARTED DUE TO LINMIN FAILURE ...
... RESTARTED DUE TO LINMIN FAILURE ...
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -3.5241E+05 1.9021E+01 1.6012E+02 HD12 53
BOND = 69.5447 ANGLE = 457.3107 DIHED =
1518.5396
VDWAALS = 86424.7986 EEL = -358147.2457 HBOND =
0.0000
1-4 VDW = 690.4683 1-4 EEL = 8524.4425 RESTRAINT =
397.4833
EPOLAR = -92346.4873
EAMBER = -352808.6287
Dipole convergence: rms = 0.560E-01 temperature = 0.00
... RESTARTED DUE TO LINMIN FAILURE ...
***** REPEATED LINMIN FAILURE *****
Thank you,
Chayya B.
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Received on Thu Aug 24 2017 - 23:30:03 PDT
