With 10K dynamics, you will find a lower minimum, I'll bet. Try ignoring
it, and see if you have any problems starting md.
Bill
On 8/24/17 11:05 PM, Chayya Bhargac wrote:
> 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 - 23:30:04 PDT
