Dear all,
Is Car-Parrinello MD not suitable for zero-band-gaped materials like metals? If so, then why?
Dear Sayyed,
It is CPMD not CMPD,
:-)
Sinhue ;-)
Colleages of mine refered to VASP for such systems, unfortunately I don't recall any details.
Dear Norman, you mean BOMD simulation you mean?
one can apply cpmd code but wıth specıfıc potentıals
@Alexandra, with specific potential?
Dear Abhijeet ,
Thanks for you very useful reply. I would prefer to try thermostating on electronic degree of freedom first.
I mean why while all the necessary proteins are existed in a normal cell, the extrinsic apoptosis never occurs? Is it because of the hierarchical processes starting with Fas_FADD binding?...
09 October 2019 6,593 3 View
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
Hi all, Does anybody know a code to generate atomic coordination of graphdiyne and graphenylene?
10 November 2018 8,774 0 View
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
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
What is the free space (aperiodic) boundary condition and how it differs with non priodic one?
05 June 2017 674 0 View
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
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
10 November 2016 2,275 3 View
08 September 2016 2,533 3 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
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
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View