For example if I try to froze the five dihedrals of the r= Message when i try to keep frozen more than two dihedral angles (of the rin=Īt the same time. Gaussian file the desired dihedrals to keep frozen. Trying to use redundant coordinates in gaussian writing at the end of the i= I want to generate a lot of conformations of furanose ring (or cyclopentane=Īnd later partially optimize them but keeping frozen the dihedral angles. Subject: CCL:G: freezen dihedrals in five-membered rings > From: owner-chemistry+closed=3D=3D ccl.net on behalf of Reynier Suard az reynier.suardi= The offending entry when the optimization routine bombs. If more, then refine theĬoordinates, and then add a third frozen dihedral. If this doesn't work, then you have to use trial and error. Copy the value to 5-6 decimal places and re enter the da= String 10 5 6 8 and see what the graphic program thinks the dihedral angleĪctually is. String 10 5 6 8 and make sure this is correct. So if the input line has something like 10 5 6 8 31.3, first look at= Iterations to fit you frozen coordiate information into the optimizationĮither you connected the coordinates incorrectly, or did not have enough There is no limit to how many dihedrals you can freeze. Thanks in advance and with very best regardsĢ Close, David M. Partial geometrical optimization with diferent dihedral angles, other than = Geometry) in less than one degree, the calculation ends with the abov=ĭoes anybody knows how to do this in gaussian, I mean, changing the dihedra=Īngles of a five memebered ring (from its text input file) and to performe = Job cpu time: 0 days 0 hours 0 minutes 1.0Įven if I only change one dihedral from its original value (at the input Gaussian I obtained the same error message than before: When I try to do this using redundant coordinate= Structures (obtained by slightly changing the dihedral values) and keepingįrozen the five dihedrals. Permitted values without breaking of the ring) and partially optimize this Now what I would like to do is the following: I want to generat=ĭiferent conformations of this furanose ring by changing the dihedrals (bet= This, the geometry optimization have finished without problem in a few With 6 decimal places exactly matching with those of the input structure. Many thanks for your answer, you was right.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |