Hi,
Following the green florescent protein system setup tutorial
https://ambermd.org/tutorials/basic/tutorial5/index.php I realized that
ambertools25_src/AmberTools/src/antechamber/mmcif.c was out of date. It
looks like the CIF format has changed at some point, and coordinates in
the CCD can no longer be referenced by "x", "y", "z". With the
modification below everything seems to be working fine.
Istvan
col6 = get_column_index(iblock, iCat, "model_Cartn_x"); /* x-coord
*/
assert(col6 >= 0);
col7 = get_column_index(iblock, iCat, "model_Cartn_y"); /* y-coord
*/
assert(col7 >= 0);
col8 = get_column_index(iblock, iCat, "model_Cartn_z"); /* z-coord
*/
assert(col8 >= 0);
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Received on Tue Jul 29 2025 - 12:00:02 PDT
