Re: [gmx-users] orca question and LA

Dear Sir:   I want to know version of  groamcs and orca in your the qm/mm calculation? are they in parallel ? thank you!    --- 11年11月10日，周四, Micha Ben Achim Kunze 写道： 发件人: Micha Ben Achim Kunze 主题: Re: [gmx-users] orca question and LA 收件人: gmx-users@gromacs.org 日期: 2011年11月10日,周四,下午7:35

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

I install gmx : ./configure --without-qmmm-orca --without-qmmm-gaussian --enable-mpi   then make   make install are it right? --- 11年11月10日，周四, Micha Ben Achim Kunze 写道： 发件人: Micha Ben Achim Kunze 主题: Re: [gmx-users] orca question and LA 收件人: gmx-users@gromacs.org 日期: 2011年11月

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

[gmx-users] orca question and LA

Dear Sir:   How to write a correct BASENAME.ORCAINFO file? According to the instruction “In the ORCAINFO-file the method, basis set and all other ORCA-specific keywords must be given.” It means that BASENAME.ORCAINFO may not contain coordinates of QMatoms part, but when groamcs-ORCA runs , it