[gmx-users] add a new force field to the pdb2gmx list

Mark Abraham Mark.Abraham at anu.edu.au
Wed Dec 1 05:27:23 CET 2010


On 1/12/2010 3:20 PM, Yang Ye wrote:
> Please use "find" to locate FF.dat in your particular installation.

That mechanism is deprecated in GROMACS 4.5, like the OP said :-)

Mark

> Regards,
> Yang Ye
>
>
> On Wed, Dec 1, 2010 at 12:17 PM, Jia Haitao <jiahaitoo at gmail.com 
> <mailto:jiahaitoo at gmail.com>> wrote:
>
>     Dear all,
>         I have constructed a new CG force field named "polycg",  and
>     added them to direction ..$GMXLIB/polycg.ff. Can anybody tell me
>     how to add my new force field to gromacs default force field list,
>     in case I can use it to convert pdb files in program pdb2gmx.
>         My gromacs version is 4.5. There is not FF.dat file in
>     direction $GMXLIB any more.
>        I will be very appreciate for your help.
>
>     --
>     gmx-users mailing list gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>     Please don't post (un)subscribe requests to the list. Use the
>     www interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101201/937324eb/attachment.html>


More information about the gromacs.org_gmx-users mailing list