On Mon, Jul 24, 2023, Zafar,Muhammad Saqlain via AMBER wrote:
>
>I need to use TIP5P water model to reproduce the density anomaly of water.
>
>but source leaprc.water.Tip5p and other parameter files are not found in my
>specified directory.
You can do this:
loadOff solvents.lib
HOH = TP5
WAT = TP5
That will load the TIP5P model, and make it the default for residues named
HOH or WAT. This will also load a TIP5PBOX unit that can be used in the
solvate commands in tleap. (To get pure water, solvate a TP5 unit).
I think(?) the reason we don't have a leaprc.water.tip5p file is that we
don't have recommended values for ions that go along with this model. But
if you just need a pure water simulation, what is in the solvents.lib file
should be what you need.
....good luck.....dac
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Received on Mon Jul 24 2023 - 10:00:02 PDT
