[gmx-users] Re: QMMM with ORCA

Dear Xiaohu, Thanks for bringing this up. The comment has been there for ever. Since I could not think of an application where one would not be using pbc at the time. However, your clusters prove me wrong. In any case, as a work-around, you may want to use a bigger box, with long enough

[gmx-users] Re: QMMM with ORCA

Dear Gerrit, Thanks for your comments. Strange enough, once I set up the neighbour search from simple to grid, even the electronic embedding went through. But I'm not sure if the calculation is right. Generally, what happens if one is running a calculation without PBC but the

[gmx-users] Re: QMMM with ORCA

Hi, All, Just want to share information on this thread. Regarding to the segmentation fault. I have found out that gromacs call orca by write command to a buffer called buf. So for example, if the orca path is /usr/local/bin/orca and the BASENAME(prefix of the *.tpr file) is