[gmx-users] question on ffG43a1p force field

[Lei Qian]

Thank you very much Dr. Lemkul,

I downloaded your file and it works!
Actually I downloaded the previous file from Gromacs web:
http://www.gromacs.org/Downloads/User_contributions/Force_fields
Thanks again for your help!





On Fri, Aug 16, 2019 at 6:22 AM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 8/16/19 2:15 AM, Lei Qian wrote:
> > Sorry for this basic question.
> > I read previous emails and tried to make pdb2gmx find ffG43a1p.ff.
> > I added #include "ffG43a1p.itp" in FF.dat in ffG43a1p.ff folder. Also
> tried
> > to create a file called forcefield.doc and wrote "ffG43a1p" into it.
> > I put these files in working directory
> > and /usr/local/gromacs/share/gromacs/top/ directory. However, neither of
> > them worked.
> > Could I ask how to solve this problem?
>
> It sounds like you are trying to modify a very old and outdated version
> of the files (potentially with an outdated version of GROMACS - FF.dat
> is no longer used). The files you want for any post-4.0 version of
> GROMACS are in:
>
> http://www.gromacs.org/@api/deki/files/235/=gromos43a1p-4.5.1.tgz
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
>
> Virginia Tech Department of Biochemistry
> 340 West Campus Dr.
> Blacksburg, VA 24061
>
> jalemkul at vt.edu | (540) 231-3129
> http://www.thelemkullab.com
>
> ==================================================
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