tag:blogger.com,1999:blog-6701417360427959244.post5505104631185244978..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: Electrostatic potential mapsJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger3125tag:blogger.com,1999:blog-6701417360427959244.post-24373902901559784442020-02-20T13:23:04.362+01:002020-02-20T13:23:04.362+01:00Dear Jan,
Could you explain how macmolplt is able...Dear Jan,<br /><br />Could you explain how macmolplt is able to plot electrostatic potential just by using a .log file from geometry optimization (that does not have any info about the potential, i guess)? <br /><br />I have found a $ELPOT group along with the GRID keyword in the gamess manual for the electrostatic potential calculation. After trying it i got ELECTROSTATIC POTENTIAL info point by point in my .log file. <br /><br />Now i am confused what electrostatic potential should i plot: by using a.log file from geometry optimization or by using a .log file from $ELPOT calculation. <br /><br />I would be grateful to you if you could provide an explanation.<br /><br /><br />Anonymoushttps://www.blogger.com/profile/02944476915491493512noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-22104605238805599672009-12-30T09:54:08.420+01:002009-12-30T09:54:08.420+01:00CRC Press is, I hope, working on an intriguing cov...CRC Press is, I hope, working on an intriguing cover. In fact, Figure 3.2.2 is supposed to be on the cover somewhere.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-66811489052667585902009-12-30T01:33:22.342+01:002009-12-30T01:33:22.342+01:00Looking forward to your book! Working on an intri...Looking forward to your book! Working on an intriguing cover?polaritythreadhttps://www.blogger.com/profile/06859839706144230041noreply@blogger.com