Dear users
I have complex structure with ligand having sulfur atom in
it. I am trying to minimize it but it fails giving the following error:
(LIG) /home/usr/.local/UCSF-Chimera64-1.12/bin/amber16/bin/antechamber: Fatal Error!
(LIG) Cannot properly run "/home/usr/.local/UCSF-Chimera64-1.12/bin/amber16/bin/sqm -O -i sqm.in -o sqm.out".
I assume it's because of sulfur atom in ligand because I tried running it with out sulfur and it worked fine.
I checked MMKT Atom database for sulfur file and it's already there:
name = 'sulphur'
symbol = 'S'
mass = [(31.97207070, 95.02), (32.97145843, 0.75),
(33.96786665, 4.21), (35.9670806, 0.02)]
color = 'yellow'
vdW_radius = 0.18
b_coherent = 2.847*fm
b_incoherent = 0.188*fm
b_coherent_deut = 2.847*fm
b_incoherent_deut = 0.188*fm
Any help would be highly appreciated. Thanks
Sara