[gmx-developers] how to build the gro file of a MOF

Mark Abraham mark.j.abraham at gmail.com
Wed Jan 17 13:27:34 CET 2018


This question is not a good fit for this forum, which pertains to GROMACS
development. Please try the gmx-users mailing list. You might get better
answers if you don't assume your readers know what a MOF is.


On Wed, Jan 17, 2018, 11:05 banijamali_fs <banijamali_fs at ut.ac.ir> wrote:

> Dear all,
> I'm working on the MOF structures.I built the pdb file of a MOF  without
> it's metals, I mean that, in the first step I didn't put metals in the
> structure and with the pdb2gmx command I get the gro file of the structure
> that includes C, H and O. in the next step I must add .gro file of the
> metals to the previous file that I built, my question is, How can I add the
> .gro file of the metals to the gro file that include(C,H and O) to have the
> final gro file of MOF to go to next step?
> I would be very happy, if anyone answer me.
> thanks in advance
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