Re: TIP5P-model

From: Rajan Vatassery (rajan_at_umn.edu)
Date: Thu Jul 14 2011 - 20:30:00 CDT

Dear Maria,
        Maybe I am missing something, but TIP5P cannot have a dihedral angle
because there is no 4-atom chain possible. I hope I am not making a
simple mistake, but I believe that is why the authors
(http://jcp.aip.org/resource/1/jcpsa6/v112/i20/p8910_s1) did not include
a dihedral in their description.

        I would like to hijack this thread for a similar subject: I am
interested in a parameter set for CH2Cl2 and I am hoping that someone
has a few references of this solvent's use in NAMD. It appears that a
team from Barcelona (Rodriguez-Ropero et al) has done some work with it,
but I am hoping there is more out there, possibly unpublished. Please
let me know if anything comes to mind.

Rajan

On Fri, 2011-07-15 at 02:07 +0200, Maria Kamm wrote:
> Dear All,
>
> I would like to try to run the TIP5P water model on NAMD. However I am
> still looking for the values of dihedral parameters. This is what I have:
>
> MASS
> O-atom(OW) 16.0
> dummy-atom(EP) 0.0
>
> BOND
> OW-EP 553.000 0.700
>
> ANGLE
> EP-OW-EP 0.0 109.47
>
>
> NONBON
> OW 1.7510 0.1600
> EP 1.0 0.0
>
> Does anybody know about the dihedral parameters?
> Thanks!
>
> Maria
>

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