[gmx-users] A wired fatal error in grompp about ions
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 31 01:15:18 CET 2005
On Sun, 2005-01-30 at 16:48 +0000, Binbin Liu wrote:
> Dear all,
> Since I dont know how to define K ion atomtype with the using of gromos96 ff,
> I tried to replace K by Na.
> What I have done is that replaced K by Na in .gro, .top and .mdp. The wired
> thing is when I ran grompp. The program still keeps giveing the fatal error
> warning: Atomtype 'K' not found!.
It may be in multiple places in the top file.
> By the way, does it really matter I use GROMOS96 ff (ff43*) rather than other
> force fields?
yes, but there is no straightforward recommendation. Sometimes one is
better, sometimes the other.
> Help! Thanks a lot!
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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
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