AMBER Archive (2003)

Subject: AMBER: TIP5P

From: Ulf Johansson (programdesign_at_telia.com)
Date: Tue Sep 09 2003 - 08:27:27 CDT

I'm trying to find out the Tip5p water model Amber paremeters. I'm looking in frcmod.tip5p. The bond parameters OW-EP for the extra points seems okay (the K-value is 553 and the distance is 0.7). The angle parameter is given as HW-OW-EP (the K-value is missing and the angle value is 109.47). This angle of 109.47, isn't this the angle between the extra points. If so EP-OW-EP should be specified I think? Also the torson parameters seem funny. There's no V/2 value. So both the angle and torsional parameters won't result in any force?

Finally Tip3p, Tip4p and Tip5p are basically rigid models I think. For example Tip5p is clearly ridgid in the Mahoney/Jorgensen article. But in Amber all those models seem to be flexible?

I'm new to Amber and thanks in advance.

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