27 Dec
2017
27 Dec
'17
1:49 p.m.
Hello...for my Master's dissertation, I need to substitute a sulphur atom for an oxygen in a Molecular Dynamics simulation. The run works fine with my target molecule 1KF1.pdb uploaded into Chimera, but the substituted version sends quite a few error messages and won't run. It doesn't appear to recognise the novel S atom. Any help would be much appreciated...I've been stuck on this for nearly a week! Best wishes Simon