[gmx-users] adding new atoms in .itp file

David van der Spoel spoel at xray.bmc.uu.se
Wed Dec 21 22:13:17 CET 2005

Viswanadham Sridhara wrote:

> Hi Everyone,
> I have a .itp file, where I want to add new atoms in between, is there 
> any way that I can add them at the end, but give the respective 
> residue number, or should they be in order and represent .pdb file.

Not easy (ch. 5). Try other means, maybe prodrg, or make a good pdb file 
from it (if it is a protein).

> Thanks,
> -Vissu
> -- 
>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.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list