[AMBER] How big a molecule can antechamber (sqm) put charges on?

From: Liao <liaojunzhuo.aliyun.com>
Date: Thu, 19 Sep 2019 09:29:24 +0800

Hello folks,

Wonder if anyone knows how big a molecule can be used for adding AM1-BCC charges with sqm (in antechamber or via Chimera)? I had success with a molecule of 221 atoms including hydrogens in about 2 hours. Now I'm trying a 318 atoms (including H) molecule and it's been more than 14 hours and is still running.
I guess another question would be does the computational time increase exponentially with the number of atoms, or linearly? If the molecule I'm trying is too big, I'm thinking of cancelling and trying residue-wise parametrization.

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Received on Wed Sep 18 2019 - 18:30:04 PDT
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