[gmx-users] oplsaa tooology for urea

Dallas Warren dallas.warren at monash.edu
Tue Jun 4 01:02:36 CEST 2019

If you are in the directory:

And type:
grep -iRL "URE" ./

You will get a list of all the files that contain "ure". With my
installation of 2019.2 there are two files within oplsaa.ff
"ffbonded.itp" and "atomtypes.atp" from which you use to easily build
a urea.itp. You can alos use the urea.itp as a template from one of
the other forcefields if you haven't built one from scratch before.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On Tue, 4 Jun 2019 at 08:28, Alex <nedomacho at gmail.com> wrote:
> Hi all,
> I do have a topology for urea from TPP, but, to use the terminology
> frequently used here, "i have a DOUBT." ;)
> Before I have gone into the full literature scouring mode, my DOUBT brought
> me to this:
> https://www.researchgate.net/post/Please_provide_me_ureagro_and_ureaitp_files_for_MDS
> For the life of me, I can't find any rtp entries related to urea in
> oplsaa.ff, which is my FF of choice.
> Justin, any thoughts?
> Thanks,
> Alex
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