Thank you David, but there is no such a term in this case:
$g_energy
....
(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.
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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