How can I add amine (NH2) group to MOF-5 using material studio or VESTA?

I am working on gaseous adsorption studies of some MOFs and I need to add MD simulation results to strengthen my findings. I know how to go about with the MD simulations but my challenge is how to...

05 June 2019 7,503 10 View

How can I perfectly change central element in MOF structures using VESTA?

Hello all, I wish to change all Zn metals in MOF-5 to for example "Cu", and also fitting in the right bond lengths without tampering with the MOF structure. How do I go about it please.

05 June 2019 3,777 3 View

Can anyone please get me the crystallographic structure.cif of Aluminium fumarate MOF?

I am presently working on the synthesis of Aluminium fumarate MOF and I would like to carry out computational analysis on it. I have checked the COD database for the .cif structure but did not...

04 May 2019 9,227 9 View

Avogadro software: File > Import > Chemical structure to download

Hello everyone. I'm new to using Avogadro software. I was actually listening to a tutorial online. The tutor suggested to import a named molecule by following this procedure: File > Import >...

01 January 1970 2,081 8 View

Chemdraw, Chem3D, Gaussview, Avogadro. How to bind molecules?

Hello all. I am working on aqueous adsorption of pharmaceuticals with MOF, COF, and generally nano materials. I am a bit familiar with the above tools most especially Chemdraw. I wish to...

01 January 1970 4,739 3 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View