Ahmet, Please refrain from sending personal e-mails, unless you're invited to do so.
> I am working on the EDO and TRS ligands for 2/3 weeks.But I dont solved it. > Please help me. This is what supervisors are for. I assume you have one. > I am using the wavefunction spartan 8 program to calculate charges. > revised_EDO.itp > ... > [ moleculetype ] > ; Name nrexcl > EDO 3 > > [ atoms ] > ; nr type resnr resid atom cgnr charge mass > 1 OA 1 EDO OAB 1 -0.530 15.9994 > 2 H 1 EDO HAE 1 0.332 1.0080 > 3 CH2 1 EDO CAA 1 0.198 14.0270 > 4 CH2 1 EDO CAC 2 0.198 14.0270 > 5 OA 1 EDO OAD 2 -0.530 15.9994 > 6 H 1 EDO HAF 2 0.332 1.0080 > I didnt change dihedral angel, bond .... do I have to change them? I didnt > arranged for (COH)3(NH3+)C to have charges consistent with its symmetry (TRS > ligand). I have different charge for CH2 groups, H, O. That is, There is not > symmetry. What should I do? There will be symmetry on average, but that does not mean there is symmetry at every instant, which is what you get from QM calculations. > can you advice me the other program/software to calculate charge? please do > not get angry. I do not know what to do. I'm so desperate. No I can't. You should probably discuss with your supervisor. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
