Hi Gleb, You should be reporting these via Help->Report A Bug rather than sending them to the entire chimera-users list. Please resubmit this using Report A Bug. —Eric Eric Pettersen UCSF Computer Graphics Lab
On Jun 29, 2016, at 4:19 AM, James Starlight <jmsstarlight@gmail.com> wrote:
So the question is now related only to force-field optimization of the ensemble via Chimera. Assuming that I have several pdb snapshots consisted of protein in deffrent conformation (taken from the gromos force field after md done in gromacs) with the ions put to the binding pockets- now I need to make quick optimization of this ensemble. In my case just for the minimization using latest Amber ff aplied on those ensemble Chimera produced error related to assigning of the hydrogens (probably due to the mismatching between previous ff and amber however the same error in case if I remove all hydrogens prior to optimisation):
Args: () Traceback (innermost last): File "/opt/UCSF/Chimera64-1.11rc/lib/python2.7/site-packages/Pmw/Pmw_1_3_3/lib/PmwBase.py", line 1747, in __call__ return apply(self.func, args) File "/opt/UCSF/Chimera64-1.11rc/share/chimera/baseDialog.py", line 449, in command getattr(s, buttonFuncName(txt))() File "/opt/UCSF/Chimera64-1.11rc/share/chimera/baseDialog.py", line 704, in OK self.Apply() File "/opt/UCSF/Chimera64-1.11rc/share/AddH/gui.py", line 302, in Apply initiateAddHyd(self.molList.getvalue(), addFunc=method, okCB=self.cb, **kw) File "/opt/UCSF/Chimera64-1.11rc/share/AddH/unknownsGUI.py", line 274, in initiateAddHyd addFunc(models, **kw) File "/opt/UCSF/Chimera64-1.11rc/share/AddH/__init__.py", line 543, in hbondAddHydrogens inIsolation=inIsolation, **protSchemes) File "/opt/UCSF/Chimera64-1.11rc/share/AddH/__init__.py", line 554, in hbondAddHydrogens idatmType, hisNs, coordinations, inIsolation) File "/opt/UCSF/Chimera64-1.11rc/share/AddH/hbond.py", line 237, in addHydrogens hbonds = findHBonds(mlist, distSlop=recDistSlop, angleSlop=recAngleSlop) File "/opt/UCSF/Chimera64-1.11rc/share/FindHBond/base.py", line 574, in findHBonds (donorAtom, donorHyds) + args): TypeError: accPhiPsi() takes exactly 8 arguments (10 given)
TypeError: accPhiPsi() takes exactly 8 arguments (10 given)
File "/opt/UCSF/Chimera64-1.11rc/share/FindHBond/base.py", line 574, in findHBonds (donorAtom, donorHyds) + args):
Any alternative suggestions?
Gleb
2016-06-28 16:01 GMT+02:00 James Starlight <jmsstarlight@gmail.com>:
Dear Pymol Users!
Within the Pymol session I have 2 loaded superimposed objects: 1) one experimental pdb consisted of protein with co-factors (ligand and metals); 2) ensemble of 20 MD snapshots of the same protein (superimposed on each others) without any cofactors;
For my particular task I need 1) to copy the selection (which include metals and ligand atoms) from the reference structure to each model of the MD ensemble (via Pymol), 2) make quick geometrical optimization of side-chains (I guess it better to do it using Chimera) within the active side of each model from MD ensemble 3) perform post-processing - analysis of the distances between cofactors and optimized side-chains of each MD conformers to obtain statistical distribution of averaged distances (I guess it better to do it via some MD software like Gromacs).
I will be very thankful for any suggestions for practical realization of those steps!
James
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