[gmx-users] charge on protein

Heikki Käsnänen hkasnane at hytti.uku.fi
Sun Jan 23 17:15:36 CET 2005

Hello Teje,

how about adding some counter ions to your solvent box? This could be 
done with gromacs tool called genion.

Best regards,


4tejender wrote:
> hello users
>  i m new to gromacs can anyone tell me it is advisable to simulate protein with high charge.does it effect reliablity of the dyanamics. if yes what is a proper method to reduce the charge. i m getting waring for a non zero charge of -15.000e during processing protein file.
> thanks in advance
> teje
> Get Your Private, Free E-mail from Indiatimes at http://email.indiatimes.com
>  Buy The Best In BOOKS at http://www.bestsellers.indiatimes.com
> Bid for for Air Tickets @ Re.1 on Air Sahara Flights. Just log on to http://airsahara.indiatimes.com and Bid Now!
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.


Heikki Käsnänen
B.Sc (Pharm.)
M.Sc (Pharm.) Student
Pyöräkatu 9B31
70600 Kuopio
tel. +358503793602

More information about the gromacs.org_gmx-users mailing list