[gmx-users] RE: Re: CO2/gromos53a5

Dallas Warren Dallas.Warren at monash.edu
Wed May 2 01:50:55 CEST 2012

You will have to check the paper that describes the FF http://dx.doi.org/10.1002/Jcc.20090

However, don't believe carbon dioxide has been parameterised within the FF, the OM is the carboxyl oxygen i.e. -COOH

Best idea is to search to see if someone else has parameterised for carbon dioxide with that FF.  Otherwise you are going to have to spend a fair amount of time sorting it out yourself.

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Junfang.Zhang at csiro.au
Sent: Tuesday, 1 May 2012 5:53 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Re: CO2/gromos53a5

Dear Gromacs users

Which carbon and oxygen in gromos53a5 is the carbon and oxygen in CO2?
OM is oxygen in CO2. Am I right?


JF Zhang

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