[gmx-users] problem in neutralising my system

Justin A. Lemkul jalemkul at vt.edu
Sat May 23 13:36:04 CEST 2009

nitu sharma wrote:
> Dear all
>                I am facing a problem in neutralizing my system  which 
> has total nonzero charge :- -1.161999e+01 .
>                so can any one suggest me how much positive charge i have 
> to add my system.?
> I am asking this question becoz i alredy tried to neutrilise when I 
> added +12 np then  system still have +3 charge .
> so please anyone suggest me how much ion will be suitable to neutrilise 
> my system?

Something is badly broken.  Such a fractional charge indicates inappropriate 
parameters, missing atoms, etc.  Go back over what you've done and perhaps start 
over again if you used, i.e. pdb2gmx -missing, when perhaps you shouldn't have.


> Thanks a lot .
> Nitu sharma
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/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.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list