I wanted to simulate ionic liquids using OPLS all atom force field unable to find the angle coefficients for the cations . can someone help me out?
I would recommend giving the Ligpargen server a try.
Libpargen can be used for OPLS parameters. However, if you have access to Guassian software, then you should do a partial charge calculations (ESP) for each molecule and use those charges in topology files.
I am working in the area of Handwriting recognition for Bangla. As there are many DL architecture, I am confused which one to select.
15 February 2021 4,996 1 View
I am trying to import an Abaqus .inp file to Ansys but it does not import the whole assembly but only imports a single part. How to solve this.
17 January 2021 5,450 3 View
Since Abaqus CFD is no longer available in newer versions what are other available codes for Fluid-Structure Interaction Simulation
11 January 2021 2,012 3 View
I am studying about Impact load resistance property of Polyurea (Elastomer). With respect to this, I need to conduct tests on this material to evaluate its material model behavior as a...
29 December 2020 2,969 1 View
26 December 2020 4,280 5 View
I a writing a review article on cancer work through Mathematical modeling. If anyone interested in this work, kindly let me know
13 December 2020 7,585 10 View
I am writing my master thesis to simulate Energy Hatvest of OPVs in A year. Any advice on the same would be helpful.
03 December 2020 8,915 1 View
I am trying to create a voltage heat map of a distribution network in Matlab/Python. I have the values of bus voltage magnitude and angle but cannot plot them in a heat map. The objective is to...
02 November 2020 3,561 6 View
Is there any organisation or individual who funded for journal APC? The manuscript is related to Mathematical Modelling of chemo-cancer interactions.
30 October 2020 1,796 3 View
What are the best markers for Erythropoiesis in mice? There are several markers like CD45, CD34, CD117, CD105, CD235a, CD71 based on specific stages of erythropoietic cells. Which of the above or...
19 October 2020 3,303 8 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...
02 March 2021 3,309 2 View
Hi Community, I'm facing the issue of integration/compiling a new routing protocol in a WSN simulator. The final goal is to successfully add, configure this routing protocol in hardware devices...
01 March 2021 9,332 6 View
Hi In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein? I got this error in the add-ion stage: Fatal error "./ amber99sb-ildn-HHH.ff / force...
01 March 2021 8,747 4 View
28 February 2021 5,433 3 View
Hello researchers, Hello Castalia3.2 researchers I am a beginner with Castalia, I work on optimization of RFID systems used in wireless body networks. I simulated a WBAN with 10 nodes and one...
28 February 2021 400 1 View
Hi Hope you are well. Can you please share your code for D2D implementation in Matlab. I want to implement D2D in Matlab based Vienna simulator and struggling to deploy D2D. Thanks
24 February 2021 9,378 3 View
I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....
24 February 2021 4,428 3 View
Using GDB, it is straightforward to debug and monitor a target program by setting a break-point at a specific instruction, since the instruction addresses are known. However, we have two...
24 February 2021 1,598 2 View
Hi, We are trying to simulate particles with Langevin dynamics in a shear flow by Lees-Edwards boundary conditions in MD simulations. It seems thermal forces and shear flow do not go hand in...
23 February 2021 1,761 1 View