AMBER Archive (2005)

Subject: AMBER: minimization stuck problem

From: blakrose_at_gazeta.pl
Date: Sat Aug 20 2005 - 07:32:31 CDT

Dear Carlos!

I have read FAQ about LINMIN F. I have minimised in vacuo first
wihout water and PME but the problem remains.

Your bond energy is very high. You should check to see when that
happens. Use a google search or check the Amber web page to
see about the LINMIN message. If you are using any new parameters,
make sure they can be minimized ok without the water and PME first.

blakrose_at_gazeta.pl wrote:

>Dear Amber users!
>
>I have a problem with minimization. I'd like to minimize my complex
>in explicit water. After ncyc steps i get LINMIN FAILURE, besides my
>EEL is very small and I don't understand why. What should I do to
>make it ok?
>
>Here is my input:
>
>
> &cntrl
> imin=1, maxcyc=5000, ncyc=250,
> scee=1.2, cut=10., ntb=1,
> dielc=1.0,
> nsnb=20,
> ntpr=5,
> ntr=0,
> &end
> &ewald
> use_pme=0,
> nbflag=0,
> netfrc=0,
> eedmeth=1,
> &end
>
>
>AND SOME STEPS RESULTS:
>
> NSTEP ENERGY RMS GMAX NAME
NUMBER
> 1 -3.3984E+05 4.1586E+01 1.6707E+02 O
37243
>
>
> BOND = 169.0292 ANGLE = 775.6756 DIHED =
>2442.9634
> VDWAALS = 15540.5997 EEL = -369563.2216 HBOND =
> 0.0000
> 1-4 VDW = 893.4733 1-4 EEL = 9904.0581 RESTRAINT =
> 0.0000
>
> NSTEP ENERGY RMS GMAX NAME
>NUMBER
> 5000 -4.3781E+05 2.5434E+01 1.0193E+02 O
30781
>
>
> BOND = 22641.7740 ANGLE = 834.7894 DIHED =
>2478.7620
> VDWAALS = 15853.8954 EEL = -490543.4151 HBOND =
> 0.0000
> 1-4 VDW = 900.7907 1-4 EEL = 10021.6052 RESTRAINT =
> 0.0000
>
>
>Please please help me.
>Thanks in advance.
>Pawel
>
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