Mainly we're investigating the effect of temp on released oxygen during hydrothermal reduction of GO
I don't know if it will help you but I think that you should look at Gibbs free energy of your reactions and it dependence to temperature.
I want to plot the monthly average electric production data and cash flow data in another software to get a more clear graph. For this, I need to extract the monthly or yearly data and not the...
11 February 2021 2,740 2 View
Suppose, I want to model a protein's structure (containing total of 350 residues) for which there is no complete experimental structure available. However, I got two different PDB files each...
13 November 2020 9,110 3 View
I have performed MD simulations on a particular system, this is a molecular system in water. Upon simulating I can see that the molecules gain some form of order. I would like to know if it is...
05 November 2020 9,026 3 View
If I were to compare the adsorption of a given type of contaminant on different types of adsorbents, which parameter would best enable the best comparison? The adsorbates can be either organic or...
14 September 2020 3,592 4 View
Gromacs molecular dynamics simulation with three ligands stops at equilibration. Outpu is: starting mdrun 'Protein in water' 50 steps, 0.1 ps. step 0 Step 3, time 0.006 (ps) LINCS...
06 September 2020 6,084 3 View
I want to know about the statistical software which is user friendly and widely use for cluster and path analysis of the data set.
30 June 2020 2,076 13 View
After successfully carrying out a 10ns MD simulation of a protein-ligand complex from gromacs, i use the files obtained from the final mdrun to calculate g_mmpbsa. However, the process is stuck at...
23 June 2020 9,029 5 View
I am following http://www.mdtutorials.com/gmx/complex/index.html However, there are multiple errors. After reaching the Adding Ions step (http://www.mdtutorials.com/gmx/complex/04_ions.html), I...
17 June 2020 4,004 3 View
I know element based CZM in Abaqus explicit scheme has rate-dependency but not sure about this rate-dependency in surface-based CZM. Thanks!
31 March 2020 9,122 1 View
The world is now heading towards a big crisis in responding to the effect of Coronavirus, especially in the case of emergency risk response and international trade and transportation. Shipping,...
13 March 2020 9,342 4 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
When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...
03 March 2021 4,892 5 View
I looking for ferro calcium production process
03 March 2021 1,755 4 View