[gmx-users] building a peptide

David spoel at xray.bmc.uu.se
Wed Jul 10 09:02:01 CEST 2002

On Tue, 2002-07-09 at 21:53, storme at rpi.edu wrote:
> Hi,
> 	I am trying to build an eight alanine residue peptide capped at
> either end with ACE and NAC. However, when I use pdb2gmx it gives me the
> following error:
> Fatal error: atom N not found in residue 1ACE while combining tdb and rtp
> The error doesn't make a whole lot of sense since there is atom N in ACE.
> If you have any ideas any help would be great. Thanks alot
There is ACE (CH3-CO) and NAC (NH2-CH3-CO) (I think). Check ffgmx.rtp
> Erik Storm
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list