[gmx-users] Editconf owerwrites name of ligand
jriehm at bioinformatik.uni-saarland.de
Thu Sep 8 15:34:39 CEST 2016
I want to simulate the behaviour of a ligand in a cyp p450 enzyme with a
present heme group. I followed the steps on
and built and modified the appropriate files. Now after using the
command "gmx editconf -f complex.gro -o newbox.gro -bt dodecahedron -d
1.0" i checked my newbox.gro file. Here I saw that my ligand called
"LUP" was overwritten with "HCP" (which is the name of the heme 1LUP ->
1HCP). Even after correcting newbox.gro by hand, in the next step after
hitting "gmx solvate -cp newbox.gro -cs spc216.gro -p topol.top -o
solv.gro" the same overwriting happened in solv.gro.
Maybe someone got a hint or a solution to that?
Thank you and best regards,
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