04, 2016 8:37 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] *.pdb file for the Tip4p/ice model
Since ice is a crystal, you can build a crystalline unit cell by hand
(the unit cell will have one or two water molecules, so it's pretty
easy to do it by hand, you just have
;
> Sheelan S C
>
>
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> [gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Christopher
> Neale [chris.ne...@alum.utoronto.ca]
> Sent: Wednesday, March 30, 2016 11:25 PM
> To: gmx-us...@gromacs.org
> Subject: Re
Need it for what? To solvate a solute with genbox or for some other sytem setup
needs? Common protocol would be to simply use tip4p.gro and then to equilibrate
it with the new tip4p/ice parameters. tip4p.gro is in share/gromacs/top/
Chris.
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