[gmx-developers] Correction needed and found to the gmx_dih.c file to make the function run correctly

[Alan Hutchison]

To Whom It May Concern:

The current version of GROMACS-4.0.7 has an incorrectly working g_dih
function. When producing its .out file, it only writes the headings into the
file, and none of the data. The error (and correction) in the code can be
found in gmx_dih.c at line 264, where it is as follows:

for (i=0; i>xr->ndih); i++) {

This is incorrect, as i is automatically not greater than xr->ndih, and the
resulting for loop does not run, leading to the loss of output of the
ana_dih function (ln 266). My correction (what I assume was meant) is below:

for (i=0; i< xr->ndih; i++) {

This produces a correctly running for loop, and ends up with the desired
output when g_dih is run.

Please confirm that this email has been received and the problem is being
addressed.

Best,

Alan Hutchison
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