hotafin at gmail.com
Wed Dec 21 19:09:14 CET 2005
Yes, I intended to do so (I mean to create physiological K+, Cl-
On 12/21/05, Christian Burisch <burisch at bph.rub.de> wrote:
> Tamas Horvath wrote:
> Hi all,
> > Of course I can, but the only way to do that is to capture the pdb2gmx
> > grompp output as it seems...
> it is also in the itp/top-File!
> grep qtot protein.itp | tail -n 1
> and then proceed with awk or perl or something like that.
> Perhaps you should not only neutralise the system, but rather create a
> physiological ion concentration (which you can calculate of course
> from the system charge and the number of SOL molecules).
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users