Re: [gmx-users] how to set the BASENAME in QMMM simualtions using gromacs/orca

Dear Qinghua, Yes indeed. It's what you give in the ORCA input file, but without the coordinates, charge, multiplicity, and the Opt or EnGrad keyword. Hope that helps, Christoph On 12/08/2011 11:43 AM, Qinghua Liao wrote: Dear GMX users, Could someone give me some suggestions on how to set

Re: [gmx-users] QM/MM energies

. Hope that helps, Christoph Riplinger On 11/25/2011 11:08 AM, Jon Mujika wrote: Dear gmx users, I am performing some QM/MM optimizations using the ORCA interface in order to compare the energies of different structures of the same system. However, I have some questions related with the energy

Re: [gmx-users] 2. Re: GROMACS/ORCA QMMM (Jose Tusell)

that all you need to reproduce the error. Let me know what you find. Thanks for you input, Jose R Tusell On Tue, Nov 22, 2011 at 8:06 AM, Christoph Riplinger c...@thch.uni-bonn.de wrote: Dear Jose, Also our calculations using bOpt with ORCA are fine. ORCA does not give the coordinates in nm

Re: [gmx-users] 2. Re: GROMACS/ORCA QMMM (Jose Tusell)

Dear Jose, Also our calculations using bOpt with ORCA are fine. ORCA does not give the coordinates in nm, but in Angstrom. Which version of gromacs are you using? Christoph On 11/22/2011 03:53 PM, Jose Tusell wrote: When GROMACS takes care of the optimization this doesn't happen. Jose R

Re: [gmx-users] GROMACS/ORCA QMMM

Dear Justin, The LJ and LJ.Excl files should be generated when you set bOpt = yes. What does the .inp file say. Is there !QMMMOpt or only !EnGrad? Christoph On 11/18/2011 06:20 PM, Jose Tusell wrote: Hi Justin, I tried using a larger step size but my system blew up... My guess is that I

Re: [gmx-users] orca and Segmentation fault

Dear xi zhao, In your case GMX is applying threading and thus not only a single QM job is requested, but eight. You should run mdrun with -nt 1. Then GMX uses only one single CPU and ORCA is called only once (but can be used in parallel). Hope that helps, Christoph On 11/14/2011 10:34 AM,

Re: [gmx-users] GROMACS/ORCA QMMM

Dear Jose, I tried oniom which stopped for me either (although without a segfault). Have you tried QMMMscheme normal? Christoph On 11/11/2011 05:53 PM, Jose Tusell wrote: Dear GROMACS users, I'm trying to run a QM-MM optimization. I solvate my protein and add ions then I do a classical

Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

Dear Xi Zhao, The ORCAINFO file is no tok. You should not give the Opt keyword there. GMX is taking care of the optimization. If you provide the Opt keyword, ORCA will do an optimization in each QM forces calculation, but neglecting the QM-MM interactions, and this is not what you want. So

Re: [gmx-users] Running QM/MM in parallel (ORCA/GMX)

Dear Micha, I just saw your mail and perhaps it got already solved in the past. Otherwise: First you should try to set up ORCA calculations in parallel. If that is working, it is relatively straightforward for ORCA/GMX. Simply start GMX one a single CPU, and let ORCA run on several CPUs (by

Re: [gmx-users] QMMM with ORCA

Hi Xiaohu, We are using gromacs/ORCA quite a lot. It works like any of the other interfaced programs and whether you should use it depends on your needs to the QM part of the QM/MM calculation. I am using gromacs 4.0.7, but I downloaded the 4.5.3 version to test it. I could not reproduce

Re: [gmx-users] Re: QMMM cpmd

Hi Stefan, Sorry for answering this post so late. The ORCA QM/MM-interface will be part of the next gmx release which should come in the following days, as far as I know. Hope that helps, Christoph On 06/01/2010 05:28 PM, Christian Seifert wrote: Hi Stefan, Orca is quite ok (but