[gmx-users] cgnr

Marcelo A. Carignano cari at purdue.edu
Thu May 4 21:03:59 CEST 2006

Thank you David, but there is no such a term in this case:

(deleted lines)

  Select the terms you want from the following list
LJ-(SR)        Coulomb-(SR)   Potential      Kinetic-En.    Total-Energy   
Temperature    Pressure-(bar) Vir-XX         Vir-XY         Vir-XZ         
Vir-YX         Vir-YY         Vir-YZ         Vir-ZX         Vir-ZY         
Vir-ZZ         Pres-XX-(bar)  Pres-XY-(bar)  Pres-XZ-(bar)  Pres-YX-(bar)  
Pres-YY-(bar)  Pres-YZ-(bar)  Pres-ZX-(bar)  Pres-ZY-(bar)  Pres-ZZ-(bar)  
#Surf*SurfTen  Mu-X           Mu-Y           Mu-Z           T-rest         

Any other suggestion?

	Thank you,

Marcelo A. Carignano wrote:
> Dear all:
> I'm running a test case defining all the interaction parameters in the
> topol.top file. My system consist of two NH3 molecules.
> Every thing goes well except for the role played by the "cgnr" values:
> Depending on how I assign these numbers the calculated Coulombic
> interaction changes. If I put the four atoms in the same group, the
> energy is not correct. If I put the four atoms in four different chnr's,
> the Coulombic interactions are OK:

David wrote:

check the 14 energy.

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