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AMBER Archive (2009)Subject: [AMBER] Half charge reported during NN ?
From: Marek Maly (marek.maly_at_ujep.cz)
Dear Amber users,
I found out that in sander minimisation output file which is produced as a
In the output file from the minimisation of the first frame of my complex
"Sum of charges from parm topology file = 235.00000048" although the real
The fact that the real PRMTOP charge is +470 is confirmed by this record
So during the minimisation for the entropy calculation, charge is
Below is input file which is automatically created during NN analysis for
I saw above phenomenon also in another my systems so I really would like
Thanks to anybody in advance for the relevant info !
Best regards,
Marek
////////sanmin_com.in////////
File generated by mm_pbsa.pl
-- Tato zpráva byla vytvořena převratným poštovním klientem Opery: http://www.opera.com/mail/
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