On Fri, Jan 25, 2019, Qinghua Liao wrote:
>
>I was checking the VDW parameters, and got some questions.
>
>Here are some lines from the beginning of parm10.dat:
>C 12.01 0.616 ! sp2 C carbonyl group
>
>I understand that the first column is atom type, the second is mass, but
>I don't understand the third column.
>I then found the VDW parameters for some atom type at the end of parm10.dat
>#
>N NA N2 N* NC NB NT NY
>C* CA CB CC CD CK CM CN CQ CR CV CW CY CZ CP CS
>
>MOD4 RE
>
>I don't understand the two lines of listing all the atom types of carbon
>and nitrogen, and I did not find many of those VDW parameters.
>Where are those VDW parameters? What is the meaning of "MOD4 RE" ?
Please visit ambermd.org and click on the "File Formats" link on the
left. This page provides answers to both of the questions above. Let
us know if there is still something you don't understand.
....dac
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Received on Fri Jan 25 2019 - 08:00:02 PST
