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

Hey Christoph, I got orca and gmx working in parallel and I already tried it the way you mentioned with gmx on a single cpu and orca with !PALX in the past (with combinations of gmx compiled w/ and w/o mpi enabled), which did not seem to work. I will give it another go! Thanks, Micha On 10/1

Re: [gmx-users] orca question and LA

p?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844> --- *11?11?10?,??, Micha Ben Achim Kunze //* ??: ???: Micha Ben Achim Kunze ??: Re: [gmx-users] orca question and LA ???: gmx-users@gromacs.org ??: 2011?11?10?,??,??4:47 Hey there, my las

Re: [gmx-users] orca question and LA

Hey there, my last mail got stuck as it was a bit too large it seems. As I wrote earlier there should be NO coordinates in the infofile... It looks like you have a problem with gmx not preparing a correct .inp file which should include keywords from the infofile, the coordinates of the QMsubs

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

yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844> --- *11年11月7日，周一, Micha Ben Achim Kunze //* 写道： 发件人: Micha Ben Achim Kunze 主题: Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao) 收件人: gmx-users@gromacs.org 日期: 2011年

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

From the output it looks like you forgot the --without-qmmm-gaussian flag while compiling. Micha On 07/11/11 14:42, xi zhao wrote: When remove these lines, the errros still :Fatal error: Invalid QMMM input: 1 groups 0 basissets and 0 methods; when put something there, ( QMmethod =rhf;QMbasis =s

Re: [gmx-users] orca and qm/mm

Just put something in QMMMscheme etc.. This will subsequently be overwritten by whatever you have in your ORCA file. Micha On 07/11/11 12:54, xi zhao wrote: All users: According to http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code , I want to bui