On Wed, Aug 14, 2019, 辛志宏 wrote:
>
>when I run the command as follows with the sustiva.mol2 file download from the this tutorial
>
>parmchk2-i sustiva.mol2 -f mol2 -o sustiva.frcmod
>
>but the result different from the tutorial.
My first guess is that the tutorial may be out of date. What are the
differences in the two frcmod files? The current gaff.dat distributed
with Amber may well be an updated version of the one that was present
when the tutorial was created.
[Volunteers are hereby requested to see if basic tutorial 4b needs
updating....]
...dac
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Received on Tue Aug 20 2019 - 19:30:04 PDT
