[gmx-users] Atom type

David van der Spoel spoel at xray.bmc.uu.se
Fri Oct 31 12:35:01 CET 2003

On Fri, 31 Oct 2003, Raghunadha Reddy Burri wrote:

>Dear GMX Users,
>I am new bee in this group as well as GROMACS, I am getting this error, 
>Fatal error: Atom HH31 in residue ACE 1 not found in rtp database
>             while sorting atoms. Maybe different protonation state.
>             Remove this hydrogen or choose a different protonation state.
>             Option -ignh will ignore all hydrogens in the input.
>for this I have to change atom type? or any other process?
pdb2gmx -ignh
(throws away the hydrogens and adds new ones)

>Please give some idea about particle type. 
>Many thanks in advance.
>Raghunadha Reddy Burri
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David van der Spoel, PhD, Assist. 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

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