[gmx-users] New atom definition

[Maryam Kowsar]

Thaks justin!
I did it several times and it worked. But now when i want to add some
neutral gas or heavy atoms it stops me with the error that the atom is not
defined. I dont know where i make a mistake.

On Friday, September 18, 2015, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/17/15 3:08 PM, Maryam Kowsar wrote:
>
>> Dear all,
>>
>> I want to use some atoms that are not implemented in gromacs. If i even
>> make a .gro file, making a topology is a problem. What should i do?
>>
>>
> Derive parameters in a manner consistent with the desired force field and
> add all necessary bonded and nonbonded parameters to ffbonded.itp and
> ffnonbonded.itp.
>
> -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.
>