Re: [AMBER] ff19SB update

From: David A Case <>
Date: Fri, 18 Oct 2019 09:49:50 -0400

On Fri, Oct 18, 2019, ┼smund R°hr Kjendseth wrote:
>Update_amber reports that all patches have been applied. When I try
>to run the tests suggested by Chuan, the test fails. The reason the
>test fails is that the inpcrd file in $AMBERHOME/test/cuda/ff19SB/ is
>empty. Maybe you could send med the inpcrd file so I can test the code? I
>just unpacked and patched the code a second time to make sure that the
>inpcrd really is empty.

This exposes a problem in our method of deveoping patches, which we need
to address. But you can get find the needed inpcrd file in
AMBERHOME/test/ff18SB. Just copy it into $AMBERHOME/test/cuda/ff19SB/.

Thanks for the report....dac

AMBER mailing list
Received on Fri Oct 18 2019 - 07:00:01 PDT
Custom Search