[gmx-users] N-terminal Databases: ffG43**-n.tdb ERROR

Miguel Machuqueiro machuque at itqb.unl.pt
Tue Apr 27 11:39:01 CEST 2004

Hi there.

I don't know if there is a better place to report this but because it was 
not corrected in the new (3.2.1) version I thought you guys should know!!!

All the terminal databases of the GROMOS96 force field (ffG43**-n.tdb) have 
a mistake in the neutral N-terminal (NH2) database.

The ATOM TYPE of Nitrogen should be NT and is present has NL.

This will affect all those simulations using a neutral N-terminal.

Any comments?

Miguel Machuqueiro
ITQB-Instituto de Tecnologia Química e Biológica
     Universidade Nova de Lisboa
Molecular Simulation Group - 6º Floor (Room 601)
Av. da República, EAN, Apartado 127
2781-901 Oeiras, Portugal
Tel. : +351 265 501614 /Mobile: +351 96 7562285
E-mail1: machuque at itqb.unl.pt
E-mail2: miguel.machuqueiro at ioc.unibe.ch
E-mail3: masm at fc.ul.pt

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