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

[Peter Stern]

Hi,

Check:

$GMXLIB/share/gromacs/top

Sent from my iPhone

> On Dec 23, 2018, at 20:16, ZHANG Cheng <272699575 at qq.com> wrote:
> 
> 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
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