Re: Angle of lone pair in TIP4P 2005 simulation

From: Monika Madhavi (monikamadhavi_at_gmail.com)
Date: Tue May 08 2018 - 22:17:16 CDT

Hi,

I simulated TIP4P/2005 water with the parameters available at http://
catalan.quim.ucm.es/frames_en.html. You can see some of my results in
https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b07551

Best regards,
Monika

On Wed, May 9, 2018 at 7:07 AM, Peter Freddolino <petefred_at_umich.edu> wrote:

> 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.
>>
>>
>

-- 
W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.

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