AMBER Archive (2001)

Subject: Re: error msg in leap

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Hi,
I also had this, but yes, it has to an integer.
check the residue definitions, i had this problem when i defined a new
residue for a specially coordinated HIS, and replaced a hydrogen on a ring
nitrogen. You could try xleap, it has an option to view and edit the
charges on each atom in the selected residue.

good luck,
gusztav.
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Gusztav SCHAY
PhD student
Semmelweis University Budapest
Dept. of Biophysics and Radiation Biology
Budapest
Puskin u. 9.
H-1088
Hungary

phone: +36-1-2662755 #4033
fax: +36-1-2666656
email: schayg_at_puskin-a206.sote.hu
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