Re: [AMBER] Crystal water in Amber 16

From: David A Case <>
Date: Thu, 18 Jan 2018 07:23:47 -0600

On Thu, Jan 18, 2018, Yuliana Bosken wrote:

> Adding HOH=TP3 did it I think.
> I also loaded gaff2 and leaprc.water.tip3p

Problem is that we don't know exactly what you did. The line "HOH=TP3" is
a part of leaprc.water.tip3p. So if you really loaded that correctly,
everything should have been OK.

But it's possible that the file you think was loaded was not actually found
for some reason. You shoud always read the output from leap carefully
to look for problems.

The next release of Amber will be stricter about stopping on errors, rather
than continuing on. CC-ing this to scott: are we getting close to having
better error handling for tleap?

...good luck....dac

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Received on Thu Jan 18 2018 - 05:30:04 PST
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