On Fri, Aug 22, 2014, George Green wrote:
>
> Thanks for pointing that out. I changed the script to the following and it
> now seems to work at the equilibration stage.
>
> ###############
> source leaprc.gaff
> source leaprc.ff99SBnmr
> loadAmberParams frcmod.tip4pew
> loadoff doc_final.lib
> mol = loadpdb frame5_tryUS.pdb
> charge mol
> setBox vdw mol centers
I doubt that this is what you really want. If you know the "correct" box
sizes, use the "set <unit> box ...." command.
Apologies if I am not really understanding your workflow.
...regards...dac
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Received on Fri Aug 22 2014 - 11:00:02 PDT
