<HTML><FONT FACE=arial,helvetica><FONT COLOR="#000000" FACE="Geneva" FAMILY="SANSSERIF" SIZE="2">Dear Developers:<BR>
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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.<BR>
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~Justice~</FONT><FONT COLOR="#000000" FACE="Geneva" FAMILY="SANSSERIF" SIZE="2"></FONT></HTML>