Re: AMBER: minimization stuck problem

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Sun, 21 Aug 2005 17:29:53 -0400

Pawel, seems like atom #37174 (type O) is the one giving you a bit of
trouble. Have you looked at it visually to find out what is wrong with
its position ?

I agree with Ross otherwise, try pme, and keep minimizing for more
steps. See if you total energy/RMS go down at all.


>
>> NSTEP ENERGY RMS GMAX NAME
>>NUMBER
>> 40 -8.6709E+05 6.4349E+01 2.4613E+02 O
>>37174
>>
>> BOND = 205.7242 ANGLE = 820.3092 DIHED =
>>2463.7349
>> VDWAALS = 15054.8365 EEL = -896452.7636 HBOND
>>=
>>0.0000
>> 1-4 VDW = 898.4925 1-4 EEL = 9923.3598 RESTRAINT
>>=
>>0.0000
>>
>>
>>Is there anything strange that you see in my output or input?
> >

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Sun Aug 21 2005 - 22:53:01 PDT