Hi,
I guess I have ignored a few syntax error at the beginning. I started all
over and loading leaprc.water,tip3p was enough to paramterize the crystal
waters and I had no issues saving the prmtop and the inpcrd file.
Thanks
Yuliana
On Thu, Jan 18, 2018 at 5:23 AM, David A Case <david.case.rutgers.edu>
wrote:
> 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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--
Yuliana Bosken
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Received on Sun Jan 21 2018 - 13:30:02 PST
