Re: [AMBER] Could tleap read in parameter and restart file instead of PDB or mol2?

From: Carlos Simmerling <>
Date: Sun, 7 Nov 2021 06:32:21 -0500

the best way is to take your original leap input and add the solvate
command and rerun.
or are you saying that you do not have the inputs used to make the original
gas phase files?

On Sat, Nov 6, 2021 at 4:16 PM Liao <> wrote:

> Dear Amber community,
> As the title is asking, if I had a gas phase parameter and topology file
> and want to solvate it for MD, is there anyway to have tleap do that?
> What I used to do is I had to reparameterize the ligand from PDB form
> extracted from cpptraj and save it as gaff2 mol2, and that’s pretty time
> consuming.
> Thanks.
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Received on Sun Nov 07 2021 - 04:00:03 PST
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