Angle of lone pair in TIP4P 2005 simulation

From: Geo Reuter (georeuter_at_gmail.com)
Date: Tue May 08 2018 - 19:08:34 CDT

Hello,

I am trying to do a minimization of a TIP4P 2005 waterbox and got this
error:

FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR HT OT LP (ATOMS 3 1 2)

This confuses me because from my understanding there should be no angle for
the lone pair in the TIP4P 2005 water model. The topology file I used
contains no angle so I thought this was the case. Does anyone have
experience using TIP4P 2005 and could tell me what went wrong in my
minimization.

This archive was generated by hypermail 2.1.6 : Sun Sep 22 2019 - 23:19:34 CDT