[gmx-users] How to install a new force-field?

[ZHANG Cheng]

Hi Justin,


I can use the new force field if I put it under the working directory.


You also mentioned that I can put it under $GMXLIB. However, I could not find it when the ff is put at
/home/lanselibai/Cheng/gromacs-2018.1/build/src/gromacs/gmxlib/charmm36-nov2018.ff


So what is the directory of $GMXLIB?


Thank you.


Cheng




------------------ Original ------------------
From:  "ZHANG Cheng"<272699575 at qq.com>;
Date:  Sun, Dec 23, 2018 11:01 PM
To:  "gromacs.org_gmx-users"<gromacs.org_gmx-users at maillist.sys.kth.se>;

Subject:  Re: Re:  How to install a new force-field?



Thank you very much! I got it now!


Cheng




------------------ Original ------------------
From:  "ZHANG Cheng"<272699575 at qq.com>;
Date:  Sun, Dec 23, 2018 10:54 PM
To:  "gromacs.org_gmx-users"<gromacs.org_gmx-users at maillist.sys.kth.se>;

Subject:  Re: How to install a new force-field?



Thank you Justin. Do you know how to use the "define = -DUSE_OLD_C36" as shown on 
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs


I want to make sure the CHARMM36m is used instead of CHARMM36.






------------------ Original ------------------
From:  "ZHANG Cheng"<272699575 at qq.com>;
Date:  Sun, Dec 23, 2018 10:38 PM
To:  "gromacs.org_gmx-users"<gromacs.org_gmx-users at maillist.sys.kth.se>;

Subject:  How to install a new force-field?



Dear Gromacs users,


In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask


1) What is the latest officical website to download them?
At this website,
http://www.gromacs.org/Downloads/User_contributions/Force_fields
I could not find a99SB-disp and CHARMM36m.


2) How to install them?
Is there a step-by-step instruction for the installation?


Thank you.


Yours sincerely
Cheng


CHARMM36m: an improved force field for folded and intrinsically disordered proteins
https://www.nature.com/articles/nmeth.4067


a99SB-disp:
Developing a molecular dynamics force field for both folded and disordered protein states
https://www.pnas.org/content/115/21/E4758