tag:blogger.com,1999:blog-4907077608573755783.post2525746086532829927..comments2023-09-16T07:45:40.951-07:00Comments on QMVIEWS: QM 002: Comparing PCM and APBSUnknownnoreply@blogger.comBlogger2125tag:blogger.com,1999:blog-4907077608573755783.post-51384455317743526392012-03-05T13:35:03.803-08:002012-03-05T13:35:03.803-08:00After calculating it again, I found that there was...After calculating it again, I found that there was a mistake in the calculation above. Using the numerical values above, the solvation free energy of the PCM calculation should be -229.03kJ/mol (its corrected now). So both methods very much reproduce the Born solvation energy.mzhhttps://www.blogger.com/profile/01717022761119254985noreply@blogger.comtag:blogger.com,1999:blog-4907077608573755783.post-79472664072212821602012-03-03T23:14:36.405-08:002012-03-03T23:14:36.405-08:00You can define the atomic radius in $PCMCAV. Anot...You can define the atomic radius in $PCMCAV. Another thing that determines the solvation energy is the integration grid. You will only get the same results for large number of grid point, and both method should agree with the Born energy.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.com