Re: AMBER: sander + ewald bomb

From: David A. Case <case.scripps.edu>
Date: Wed, 18 Feb 2004 14:00:40 -0800

On Wed, Feb 18, 2004, Carsten Detering wrote:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 -8.8918E+06 4.2286E+09 6.4764E+11 O1P 4625
>
> BOND = 37586.0882 ANGLE = 1127.6320 DIHED = 2541.7878
> VDWAALS = 8171.2377 EEL = -122991.4496 HBOND = 0.0000
> 1-4 VDW = 1047.4498 1-4 EEL = -8819234.6944 RESTRAINT = 0.0000
                                      ^^^^^^^^^^^^^

Note (in addtion to other problems) that your initial structure apparently
has two atoms alomst exactly on top of each other. You will need to fix
this before you can proceed. The "checkoverlap" command in ptraj is often
helpful in finding these sorts of problems.

....good luck...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Wed Feb 18 2004 - 22:53:00 PST
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