AMBER Archive (2004)

Subject: Re: AMBER: types of water atom

From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Thu May 27 2004 - 14:28:27 CDT

Hi,
  I think that there is a problem with OW in the file amber94.prm. OW has
a atom class number(21), but it doesn´t have a number in the water
molecule. For example, N has an atom class number (14) and this number
defines everything except its charge. For the N of glycine, this atom has
number 1 which defines a partial charge of -0.4157. This number is
missing for the OW of water.

Thanking in advance

Gustavo

-----Original Message-----
From: Piotr Cieplak <cieplak_at_cgl.ucsf.edu>
To: amber_at_scripps.edu
Date: Wed, 26 May 2004 10:28:17 -0700 (PDT)
Subject: Re: AMBER: types of water atom

> Use OW for TIP3P water model. OT is for other purposes.
> Piotr
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