Sorry, it's all from AmberTools!
amber21-11_linux/dat/leap/prep/meoh.in
amber21-11_linux/dat/leap/parm/frcmod.meoh
I use the tleap and the commands exactly as they are, all come from amber
library.
Just copy and paste inside >tleap shell and you see.
Best regards,
Alan
On Fri, 19 Nov 2021 at 12:46, David A Case <david.case.rutgers.edu> wrote:
> 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:
> >(tleap)
> >loadamberparams frcmod.meoh
> >loadamberprep meoh.in
>
> 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 meoh.in with GAFF atom types, but the
> meohbox.off 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
> meoh.in file, but we don't have enough information to say much more.
>
> ...dac
>
>
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>
--
Alan Silva 🚲🏊♂🏃♂🇧🇷🇫🇷🇬🇧
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Received on Mon Nov 22 2021 - 08:30:03 PST
