[gmx-users] forcefield installation on GROMACS 5.1.4

[Simon Kit Sang Chu]

Dear Justin,

Thank you very much. I followed the same spirit and add forcefield.doc.
However, it did not work until changing all ffPACE_1.5.rtp .ddb .....etc
files into aminoacids.rpt .ddb ..... GROMACS seems to recognize only the
name "aminoacids". Also, don't forget to change the ffPACE1.5.itp to
*forcefield.itp* instead of aminoacids.itp.

Regards,
Simon

2017-03-28 0:54 GMT+08:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 3/27/17 7:44 AM, Simon Kit Sang Chu wrote:
>
>> Hi everyone,
>>
>> Recently I am looking into PACE
>> <https://www.ks.uiuc.edu/Research/cgfolding/> for my system and
>> installation of forcefield is required. The files located inside the
>> forcefield directory is given by -
>>
>> aminoacids.rtp  cgWater.itp  ffPACE_1.3-c.tdb  ffPACE_1.3.hdb
>>  ffPACE_1.3-n.tdb
>> cg216water.gro  ffPACE_1.3.atp  ffPACE_1.3.ddb    ffPACE_1.3.itp
>>  ffPACE_1.3.rtp
>>
>> Compared to the standard forcefields, such as CHARMM and AMBER, there is
>> no
>> .doc. I located these files in
>> /usr/local/gromacs/share/gromacs/top/PACE_1.3.ff.
>>
>> When I tried to implement the forcefield with pdb2gmx, I see no sign of
>> PACE and option -ff returns error too.
>>
>> I am new to GROMACS. Would anyone suggest any solution or references that
>> I
>> should look into?
>>
>>
> You need a forcefield.doc file that has the force field name so that
> pdb2gmx can find it.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>