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.)
...dac
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Received on Wed Oct 16 2019 - 08:00:02 PDT
