RE: AMBER: Too big EEL energy in energy minimization. .

From: Ross Walker <>
Date: Thu, 13 Sep 2007 09:25:07 -0700

Dear Wang,

> Here is my initial pdb file. Thanks

I was implying that "YOU" should take a look at your starting structure not
expect someone else to do the work for you. - Note you should be looking at
the fully hydrogenated and solvate structure - use ambpdb to make a pdb file
from the prmtop and inpcrd you created in leap.

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Sun Sep 16 2007 - 06:07:24 PDT
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