[gmx-users] *.pdb file for the Tip4p/ice model

[Sheelan Sengupta]

will put an ice nuclei (small ice crystal) in a box of water to study the ice nucleation. water and ice will be modeled by tip4p.

Sheelan S C

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From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Christopher Neale [chris.neale at alum.utoronto.ca]
Sent: Wednesday, March 30, 2016 11:25 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] *.pdb file for the Tip4p/ice model

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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From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Sheelan Sengupta <s.sengupta at ncl.res.in>
Sent: 30 March 2016 05:45
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] *.pdb file for the Tip4p/ice model

need the *.pdb file of Tip4p/ice model. Please help.

Regards,
Sheelan S C
Phys Chem Div

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Disclaimer:

This message and the information contained herein is proprietary and confidential and subject to the policy statement of the National Chemical Laboratory, Pune, India. You may review the policy at http://www.ncl-india.org/files/TermsAndConditions/WebmailDisclamer.aspx