[gmx-users] units of force constants in posre.itp file
dmobley at gmail.com
Wed Jan 31 00:40:09 CET 2007
Yes, the units are kJ/mol/nm^2. I think the default values in
posre.itp are designed for something like equilibrating your water
with the protein held rigid or something, so they are pretty big.
(This is not insanely large, though -- keep in mind it's only 10
On 1/30/07, Michael Brunsteiner <mbx0009 at yahoo.com> wrote:
> didn't find anything in the manual or online docu.
> Is it kJ/mol/nm^2 ???
> if yes, the default values (1000.0) given in the posre.itp
> produced by pdb2gmx are a bit on the large side, or are
> they not ??
> Need Mail bonding?
> Go to the Yahoo! Mail Q&A for great tips from Yahoo! Answers users.
> 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.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users