[gmx-users] error on version3.3-rc3

[leafyoung81-group at yahoo.com]

--- Wang Zhun <wangzhun at pumc.edu.cn> wrote:

> Hi,
> I've installed version3.3-rc3. 
> When I entered pdb2gmx, a prompt says:
> Opening library file
> /usr/local/gromacs/share/top/ffencads.hdb
> Opening library file
> /usr/local/gromacs/share/top/ffencads-n.tdb
> Fatal error: Reading Termini Database: expected 4
> items of atom data in stead of 3 on line
>                 M3      14.0067 -0.71
I couldn't reproduce your result. But my line in
ffencads-n.tdb reads as
N               M3      14.0067 -0.71
> When I entered grompp, a prompt says:
> Fatal error: Bond atom type names can't be single
> digits.
To check why it is wrong, you can check yourselves.
Which line in your structure file has caused problem.

I would like to encourage you to not only look at the
errors but look into why it is there. The information
given by gromacs is in quite a detail.
> But editconf.genbox and mdrun all work properly.
> What are the differences between version3.2.1 which
> I used and version 3.3 and how should I solve these
> 2 problems? 
> Thanks.
> 
> 
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