[gmx-users] potential energy in force.c

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Wed Nov 17 00:02:52 CET 2004

Dear All,

at the end of the code /src/mdlib/force.c there is a variable
epot[F_EPOT] which is calculated as

 for(i=0; (i<F_EPOT); i++)
    if (i != F_DISRES)

Is epot[F_EPOT] the total potential energy of the system?

I print this value by changing the above lines to

for(i=0; (i<F_EPOT); i++){
    if (i != F_DISRES)


I compare this value with the total potential energy of the system
obtained by the program g_energy, however they are quite different with each other. Am I
missing something?

Thanks a lot in advance for any explaination,


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