[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)
fulyacaglar at yahoo.com
Tue Aug 28 10:35:00 CEST 2007
Two months ago I send a mail to Gromacs user to leran how I generate the .itp file and Tsjerk told me that I should use pdb2gmx.So I used it!Could you tell me how can I prepare
.itp file,please?My time is running out and my supervisor wait for some results from me!!
Thanks very much!!!
>If your ligand is a protein, then use pdb2gmx!
>There's nothing special with 'being a ligand', and it's certainly not
required to run it through PRODRG, because someone decided that part
was to be called ligand, whereas the other part was not.
On 7/3/07, fulya caglar <fulyacaglar at yahoo.com> wrote:
> Hi all !
> We want to MD simulation of a protein-protein complex.We can't
> and gro files with PRODRG server.Because there are too many atoms in
> ligand (which is a protein). How can we prepare the .itp and .gro
> there any tutorial for a protein protein complex?
> Best Regard
Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
gmx-users mailing list gmx-users at gromacs.org
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
Shape Yahoo! in your own image. Join our Network Research Panel today!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users