Re: Angle of lone pair in TIP4P 2005 simulation

From: Peter Freddolino (petefred_at_umich.edu)
Date: Tue May 08 2018 - 20:37:19 CDT

What par file are you using for the simulation? And did you specify the
water model in the config file?
Thanks,
Peter

On Tue, May 8, 2018 at 8:08 PM, Geo Reuter <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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