Hi gmx users,
I have tried to simulate a box with 1000 molecules of toluene
and I always have obtained a positive value for the potential energy.
I have used three different models of potential (with and without 14
interactions)
and all of them provides a positive value for energy. I must be falling in
some error or making some wrong analysis but I do not know what.
Below I put the average values that I got from the simulations that I made.
If somebody will be able to help me, I will be grateful!
Bests
eef
Two questions about these results:
# Why are so larger the values for LJ-14?
# How can I compose the potential energy from the components?
Would not be U = LJ + Coul + bond + ang + dihed ? And LJ-14?
USING OPLS-UA with 14 interactions
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
Bond Angle Improper Dih. LJ-14 Coulomb-14
1.74553e+04 2.86624e+03 1.04333e+04 6.20512e+04 0.00000e+00
LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En.
-3.90255e+04 -4.73494e+03 2.98090e+01 4.90753e+04 2.62518e+04
Total Energy Temperature Pressure (bar)
7.53271e+04 3.00743e+02 -3.32933e+00
USING GMX with 14 interactions
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
Bond Angle Improper Dih. LJ-14 Coulomb-14
1.75692e+04 3.90052e+03 8.64676e+03 5.45622e+04 -1.01334e+02
LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En.
-4.84750e+04 -2.16220e+03 -8.82568e+01 3.38519e+04 2.62111e+04
Total Energy Temperature Pressure (bar)
6.00630e+04 3.00276e+02 1.23474e+00
USING OPLS-AA with 14 interactions
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
Bond Angle LJ-14 Coulomb-14 LJ (SR)
2.63123e+04 2.60679e+04 4.35409e+04 -1.94043e+04 -4.08125e+04
Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En.
-1.39923e+03 7.83183e+02 8.19773e+03 4.32861e+04 5.65749e+04
Total Energy Temperature Pressure (bar)
9.98610e+04 3.02436e+02 2.24669e+03
USING OPLS-AA without 14 interactions
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
Bond Angle LJ (SR) Disper. corr. Coulomb (SR)
2.02244e+04 2.43199e+04 -4.04650e+04 -1.39923e+03 1.24955e+03
Coul. recip. Potential Kinetic En. Total Energy Temperature
8.38794e+03 1.23176e+04 5.56793e+04 6.79968e+04 2.97648e+02
Pressure (bar)
1.73270e+03
--
_______________________________________
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Catequese, 242 - 3º Andar
09090-400 Santo André - SP Brasil
Tel: +55 11 4437-1600 ramal 408
skype: eefileti
http://cromo.ufabc.edu.br/~fileti/
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