On 4/20/16 2:31 AM, Prevost Martine wrote: > I am trying to patch a protonated glu as well as ACE and CT3. > Most of the documentation on patches is for DISU. > As for ACE or CT3 (which is what I tried first) I used:
Your script looks fine to me (obviously I can't run it without the rest of your inputs though). And all three patches work fine for me with both automodel and allhmodel. Is it possible you are using a different topology file that doesn't have these patches in it, or you are doing something else unusual?
> Another question for GLUP patching in no hydrogen models how can one be sure that one got indeed GLUP?
Look in the log file for the "segment topology patched using RTF" message. But in no hydrogen models the GLUP patch doesn't do anything except change the charges, which aren't used anyway, so it doesn't really matter whether or not it gets applied.
Ben Webb, Modeller Caretaker