Re: [AMBER] ff19SB update

From: Åsmund Røhr Kjendseth <>
Date: Fri, 18 Oct 2019 06:47:44 +0000


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.



On 16/10/2019, 16:51, "David A Case" <> wrote:

    On Wed, Oct 16, 2019, Åsmund Røhr Kjendseth wrote:
>I just recompiled AmberTools 19 and Amber 18 with the last upgrades to
>enable simulations with the ff19SB FF. In the initial minimization the
>information below (including the CMAP term) is printed. However, when
>running pmemd (CUDA version) no CMAP information whatsoever is printed.
>update_amber tells me that no additional updates are available.
>Maybe the CUDA version isn’t updated yet?
    pmemd.CUDA should be fine with update.17. What does
    "$AMBERHOME/update_amber --show-applied-patches" report?
    (If this shows that update.17 for Amber18 has been applied, double-check
    that you have rebuilt pmemd.cuda since installing the update.)
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Received on Fri Oct 18 2019 - 00:00:03 PDT
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