RE: System charge

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Thu May 17 2007 - 09:14:42 CDT

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Check the imbalance of negatively and positively charged residues to confirm
it (positive - "resname LYS ARG", negative - "resname GLU ASP"). You can
also use the keywords basic and acidic.

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of Ayse Özlem Sezerman
Sent: Thursday, May 17, 2007 4:03 AM
To: Peter Freddolino
Cc: namd-l_at_ks.uiuc.edu
Subject: namd-l: System charge

Hi ,
Can a protein-solvent system have a charge of -32.9999999e before
neutralization? Can the charge of the system be this much ?

Thanks

Ozlem

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