[gmx-developers] Calc_pot: usage and accuracy ?'s

DaJustice1 at aol.com DaJustice1 at aol.com
Sat Mar 22 01:52:57 CET 2003

Dear Developers:

I am continuing to hack away at the calc_pot code.   There is very little 
documentation of the code, so I am a little confused on the usage.   Up to 
this point I have been just experimenting with it.   I have opened a .tpr 
with the efTPX enum, and init_calc_pot accepted it, and initialized the 
proper structures.   I then called calc_pot which gave a pot. energy that was 
twice the pot. energy for the same frame of a simulation (using g_energy).   
Is calc_pot accurate?   Am I using it incorrectly?   The bottom line is; I 
need to take two separate sets of charges and one traj., and for the two sets 
of charges find the pot. energy for each set of coordinates of the traj.   I 
am open to suggestions and I love to code, so please take a moment to help... 
  Thank you.

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