Re: [AMBER] How to create a MOH box (only methanol molecules)

From: David A Case <>
Date: Fri, 19 Nov 2021 07:45:36 -0500

On Thu, Nov 18, 2021, Alan wrote:
>I just want to create solvent boxes, first I tried with methanol.
>I tried this but didn't work:
>loadamberparams frcmod.meoh

You don't say how you obtained any of these files.

>Error: For atom (.R<MOH 243>.A<HC3 4>) could not find vdW (or other)
>parameters for type (H1)

Does your frcmod.meoh file contain Lennard-Jones parameters for atom type
H1? I suspect that you made with GAFF atom types, but the file uses Amber atom types.
>Then edit moh.mol2 so I changed atom types to lowercase and changed CT to
>c3. Then I did:

Again, it looks like something went wrong at the stage where you made the file, but we don't have enough information to say much more.


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Received on Fri Nov 19 2021 - 05:00:03 PST
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