[gmx-users] bug in function read_next_vmd_frame

[Roland Schulz]

Hi,

thanks a lot. You are right. Fixed in GIT. Thus will be fixed in 4.5.2.

This bug affects reading a non-GROMACS trajectory format (e.g. DCD) with a
non-symmetric box (box vector B!=C).

Roland

On Sun, Sep 19, 2010 at 3:05 PM, BIN ZHANG <zhngbn at gmail.com> wrote:

> Hi, there:
>
> It seems to me that there was a bug at line 214 of function
> read_next_vmd_frame() in file ./src/gmxlib/vmdio.c.
> vec[0] = .1*ts.A; vec[1] = .1*ts.B; vec[2] = .1*ts.B; should be changed to
> :
> vec[0] = .1*ts.A; vec[1] = .1*ts.B; vec[2] = .1*ts.C;
>
> This is identified in gromacs4.5.1 version.
>
> Thanks,
> Bin
>
>
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