Comments (1)
One of the authors of the packages responded to my issue in the g_mmpbsa google groups: "It seems there is mismatch between pqr and *param.dat file. Do you really need WCA in the calculation. According to the g_mmpbsa publication, it does not improves the correlation and significantly increases mean absolute error."
It seems that the WCA method was the source of the errors being generated here. After setting the use WCA parameter to "no" in my mdp file the program was able to run to completion without errors. (please note that the calculation only ran to completion when calculations were set apolar=yes and polar=no, the simulation entered into an endless loop when run also setting polar=yes)
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