Re: Angle of lone pair in TIP4P 2005 simulation

From: Esmael Jafari Haddadian (haddadian_at_uchicago.edu)
Date: Tue May 08 2018 - 19:18:23 CDT

Hi George,

You described the situation very well!

Best,
Esmael

On May 8, 2018, at 7:08 PM, Geo Reuter <georeuter_at_gmail.com<mailto:georeuter_at_gmail.com>> wrote:

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.

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