[gmx-users] non zero charge in topolgy

[Dallas B. Warren]

You can call the following whatever you want to:

[ moleculetype ]
; Name            nrexcl
Protein             3



This would probably be more appropriate:

[ moleculetype ]
; Name            nrexcl
Hexane             3



And this section, doesn't really matter what it says here either, this
part is really for your own information:

[ system ]
; Name
Protein



This would probably be more appropriate:

[ system ]
; Name
Single hexane molecule



And finally this bit has too, of course, match with what moleculetype
you have defined:
[ molecules ]
; Compound        #mols
Protein             1



So if you did the above, you would change this to:

[ molecules ]
; Compound        #mols
Hexane             1



Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at pharm.monash.edu.au
+61 3 9903 9167
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail. 

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