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

From: Liao <liaojunzhuo.aliyun.com>
Date: Sat, 6 Nov 2021 15:15:55 -0500

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.


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Received on Sat Nov 06 2021 - 13:30:02 PDT
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