[gmx-users] [gmx-user] Parameter files for Lysozyme in water tutorial - Charmm36

[Mohammadreza Niknam Hamidabad]

Hi,
The parameters you should use for CHARMM36 are provided here (As you
mentioned in your mail):
<
http://manual.gromacs.org/documentation/2018/user-guide/force-fields.html#targetText=CHARMM%20(Chemistry%20at%20HARvard%20Macromolecular,CHARMM27%2C%20CHARMM36)%20force%20fields
>
If you encounter some errors please, copy-paste them in your email and the
commands you used.
Besides, if you use the charmm36 you can use CHARMM-GUI. In your case, you
should probably use the solution builder:
Solution Builder <http://www.charmm-gui.org/?doc=input/solution>
When you provide all the inputs and parameters, you can download the final
files (including all the *.mdp files)
I hope you find it useful.

Best regards,
Reza


On Wed, Aug 28, 2019 at 1:22 PM Quin K <profiles.ke at gmail.com> wrote:

> Hi
>
> Does anyone have *.mdp* files for Lysozyme in water (With CHARMM36 FF)
> tutorial given in following link.
> http://www.mdtutorials.com/gmx/lysozyme/01_pdb2gmx.html
> I want to try this for a project I'm doing.
> There are 4 .mdp files
> ions.mdp <http://www.mdtutorials.com/gmx/lysozyme/Files/ions.mdp>
> minim.mdp <http://www.mdtutorials.com/gmx/lysozyme/Files/minim.mdp>
> nvt.mdp
> npt.mdp <http://www.mdtutorials.com/gmx/lysozyme/Files/npt.mdp>
>
> I have tried to change the parameter files for CHARMM36 but did not
> succeed.
> CHARRM36
> <
> http://manual.gromacs.org/documentation/2018/user-guide/force-fields.html#targetText=CHARMM%20(Chemistry%20at%20HARvard%20Macromolecular,CHARMM27%2C%20CHARMM36)%20force%20fields
> >
> Thank you in advance!!
>
> Regards!
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