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 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of [email protected] Sent: Tuesday, 1 May 2012 5:53 PM To: [email protected] 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? Thanks JF Zhang
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