On Wed, Dec 06, 2006, Ed Pate wrote:
>
> I have a question about the loadamberparams command in tleap. I want to
> use some crystallographic bond length and bond angle data
> instead of the default values that load with one of the force field files.
> Does the data that you bring in through a loadamberparams command override
> the force field definition, or is it necessary to define new atom types for
> the crystallographic data?
>
tleap will use the most recently loaded parameters, so that data entered via
loadAmberParams (usually with a frcmod file) will override that loaded in the
default files (assuming that the loadAmberParams command comes after loading the
leaprc file.) So, you should generally not need to make new atom types.
...good luck...dac
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Received on Fri Dec 08 2006 - 16:23:02 PST
