On Mon, Jun 20, 2016, Hannes Loeffler wrote:
>
> What also has changed is some files for multivalent ions in
> $AMBERHOME/dat/leap/parm. E.g. there used to a file like
> frcmod.ionslrcm_hfe_tip3p which looks like it is
> frcmod.ions234lm_hfe_tip3p now. There are several others.
I've added a note that some monatomic ion filenames have changed. We needed
to do this to help ensure that ion and water parameters (which are now loaded
in a single leaprc file) are consistent with each other. The old ion filename
scheme was a complete mess, and we have not tried to keep it.
Note that the changes only apply to the "li-merz" parameters; files for
the more commonly used "joung-chetham" parameters are not affected.
...dac
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Received on Mon Jun 20 2016 - 12:00:05 PDT
