Re: [AMBER] tleap split lipid when it shouldn't

From: David A Case <>
Date: Wed, 15 May 2019 09:08:40 -0400

On Wed, May 15, 2019, Maximilien BERNE wrote:

>Loading PDB file: ./lip_amber.pdb
>Warning: name change in pdb file residue 1 ;
> this residue is split into OL and PC.

Messages like this are expected.

>Unknown residue: WAT number: 6 type: Terminal/beginning

You need to "source leaprc.water.tip3p" (or choose another water model
here; see the beginning of Chap. 3 in the Reference manual).

...hope this helps....dac

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Received on Wed May 15 2019 - 06:30:06 PDT
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