[gmx-users] bug in function read_next_vmd_frame
roland at utk.edu
Mon Sep 20 00:15:19 CEST 2010
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).
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 = .1*ts.A; vec = .1*ts.B; vec = .1*ts.B; should be changed to
> vec = .1*ts.A; vec = .1*ts.B; vec = .1*ts.C;
> This is identified in gromacs4.5.1 version.
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