AMBER Archive (2009)
Subject: RE: [AMBER] Atom type error
From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sun Apr 19 2009 - 16:23:38 CDT
> Now after loading the protein i wanted to solvate it, so i found out
> the charge in xleap using 'charge ' command..it comes out to be :
> 'total perturbed charge = 9.000100
> 'total unperturbed charge = 9.000100'
> i added 9 Cl- bt the charge still remains 0.000100...
> what should i do now...
This is an acceptable amount since most of the charges are only defined to 4
decimal places anyway. Sander / PMEMD will take care of this residual charge
when it runs.
All the best
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |
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