[gmx-users] Turning off electrostatic between molecules

[Tam, Benjamin]

Hi Micholas,

Thank you for your input, I was hoping to avoid that... But I guess I have to do it this way. 

Best,

Ben 

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Smith, Micholas D.
Sent: 12 August 2019 13:13
To: gromacs.org_gmx-users at maillist.sys.kth.se; gmx-users at gromacs.org
Subject: Re: [gmx-users] Turning off electrostatic between molecules

One idea, you could set the charges to zero and then build a tabulated potential to selectively mimic the electrostatic interactions between the gases and the crystal lattice. I am not sure I would call that particularly realistic, but it would be one way to selectively "turn-off" the electrostatics between different pairs.


-Micholas


===================
Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics ________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Tam, Benjamin <benjamin.tam.14 at ucl.ac.uk>
Sent: Monday, August 12, 2019 7:38:51 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: [EXTERNAL] [gmx-users] Turning off electrostatic between molecules

Dear All,

I am thinking of a way to simulate a porous system where the gases are very diluted. I would like to add more molecules into the system in order to increase the statistic but would like to turn off molecules - molecules electrostatic interaction. I understand there are ways to turn off the Lennard Jones through [Non-bonded param] but how do you do it with charges? I still would like the gas molecules to interact with the surrounding crystal structure. Thank you very much.

Best regards,

Ben
--
Gromacs Users mailing list

* Please search the archive at https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144439732&amp;sdata=xBd7fNUYOUZQcvOGgy%2B7ILNoiYloYC6Zz4%2BN%2FZSgNT8%3D&amp;reserved=0 before posting!

* Can't post? Read https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144439732&amp;sdata=weWQteAYCMf9fewTKrxpQ46fbFy9iCcEdtR9p6gQyBo%3D&amp;reserved=0

* For (un)subscribe requests visit
https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaillist.sys.kth.se%2Fmailman%2Flistinfo%2Fgromacs.org_gmx-users&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144439732&amp;sdata=nLCi88qjqwpP07l4CaWlWwX94p5v0QpGgT%2FTAY3uvSE%3D&amp;reserved=0 or send a mail to gmx-users-request at gromacs.org.
--
Gromacs Users mailing list

* Please search the archive at https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144449720&amp;sdata=q0txTYBeBQDYQvihLO0Gqv2ikUzprRVM0IeE6%2B2XUFA%3D&amp;reserved=0 before posting!

* Can't post? Read https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144449720&amp;sdata=%2Fr21lq25a6W9k%2BpRO0zl5lhxhTuHacMe1ICTRmUlcwU%3D&amp;reserved=0

* For (un)subscribe requests visit
https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaillist.sys.kth.se%2Fmailman%2Flistinfo%2Fgromacs.org_gmx-users&amp;data=02%7C01%7C%7C3b3ac75707264923d4ca08d71f1e7de5%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637012088144449720&amp;sdata=mrN3DdP0DL%2BtTsofx3vBwlpbA6pj6Zkbw3tAUtwkn4Y%3D&amp;reserved=0 or send a mail to gmx-users-request at gromacs.org.