I’m wondering if anyone has any ideas about investigating van der Waals interactions in greater detail. I have calculated the van der Waals energy for a drug-polymer combination and found that it has a greater vdW energy than another drug-polymer combination. Hence, I am curious to investigate what the source of this difference could be. Is there a way in gromacs, or any module, that allows one to investigate this? For example, I know one can use gmx hbond to calculate the number of hydrogen bonds, but I guess hydrogen bonds contribute to electrostatic interactions and not vdW. Thanks!
GROMACS modification: Yes/No
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