Dear Varsha,
> Dear Ross, i am having LINMIN FAILURE trouble while
> NSTEP ENERGY RMS GMAX
> NAME NUMBER
> 1 NaN NaN 4.5414E+06
> CA 2569
>
> BOND = 786.7016 ANGLE = 1486.0724
> DIHED = 2287.6525
> VDWAALS = NaN EEL = NaN
> HBOND = 0.0000
> 1-4 VDW = 1208.7947 1-4 EEL = 12934.5121
> RESTRAINT = 0.0000
>
> .... RESTARTED DUE TO LINMIN FAILURE ...
Your Van Der Waals energy and electrostatic energy is infinite. Thus there
is almost certainly something wrong with your structure. Open it in
something like VMD and take a look. Also try the 'check' command in leap.
You probably have two atoms sitting on top of each other.
All the best
Ross
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
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Received on Fri Jun 17 2005 - 19:53:00 PDT
