Protein_Protein Interaction prediction through Machine learning?

Hi all, Actually I'm going to evaluate the protein_protein interactions and find the hot spots using machine learning technique. Any decent references and/or suggestions for me as a beginner?

08 September 2019 342 5 View

Code for graphdiyne and graphenylene coordination generator?

Hi all, Does anybody know a code to generate atomic coordination of graphdiyne and graphenylene?

10 November 2018 8,774 0 View

What is the delivery hydrogen uptake?

The delivery hydrogen uptake was specified to the difference between H2 uptake at charging pressure (say 100 bar) and discharging pressure (say 5 bar) both at the same temperature (e.g. 77 K). But...

09 October 2018 4,326 3 View

CPMD of metals?

Dear all, Is Car-Parrinello MD not suitable for zero-band-gaped materials like metals? If so, then why?

06 July 2018 4,784 7 View

Total energy vs. wavefunction's energy cutoff?

Dear all, During the PW-DFT calculations, how do you determine the occurrence of total energy convergence vs. energy cutoff for wavefunctions? I mean is that ok when the total energy difference is...

08 September 2017 1,846 3 View

Free space boundary condition?

What is the free space (aperiodic) boundary condition and how it differs with non priodic one?

05 June 2017 674 0 View

What do you think?

Take your chance to find out what's going on there in time less than 3 minutes. Good luck * All is about the slopes ^_^

31 December 2016 1,932 2 View

What is the difference?

Assume I need a random number between 0-100. What is the difference if I 1. generate a single random number in the range 0-100. 2. generate a single random number in the range 0-10, and square...

31 December 2016 1,706 15 View

MPI error running LAMMPS?

10 November 2016 2,275 3 View

Varriable cell CPMD?

08 September 2016 2,533 3 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

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

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

Good sites to recruit survey participants on a grad school student budget?

Any good recommendations for participant recruitment for online surveys on a grad school student budget?

02 March 2021 4,293 4 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View