Can we draw a cylindrical shape using PACKMOL?

I want to make a cylindrical shape configuration for my study using PACKMOL, can anybody suggest what would be the input file change in it if we use sphere for spherical shape. i tried replacing...

02 March 2019 5,383 2 View

In GROMACS, how to nvt equilibrate without restraints after NPT simulation with restsraints?

Hi,I am trying to NVT equilibrate without constraints after NPT simulation with constraints. but i am getting the errors in tau_t and many more. can anyone suggest what is wrong with the mdp file.

02 March 2019 7,600 5 View

In VMD, inorganic builder, hw can i build a device for a given unit cell?

while giving new material option and browse unit cell, it asked for topology file which i tried to generate using GROMACS but when i upload it and try to build device, it says non-invertible...

01 February 2019 2,029 1 View

Cannot find position restraint file restraint.gro (option -r)?

Hello everyone, while running nvt equilibration i am getting the error as: Cannot find position restraint file restraint.gro (option -r). From GROMACS-2018, you need to specify the position...

01 February 2019 9,453 1 View

HI everyone, i am getting fatal error in GROMACS as no residue type for MET. could anyone help?

Fatal error: In the chosen force field there is no residue type for 'MET' as a standalone (starting & ending) residue

01 February 2019 6,903 3 View

Fatal error:unable to open extended system file, NAMD?

i am getting this error while running NAMD could anyone help...

31 December 2018 6,756 3 View

Charm++ Fatal error while running NAMD?

Hi Everyone, I am trying to run the NAMD configuration file but as soon as i run the command as namd2 minimize.namd > dummy.out it gives an error as: charm++ fatal error: unable to...

31 December 2018 1,415 8 View

Fatal error: Can not read file ions.tpr, this file is from a GROMACS version which is older than 2.0 Make a new one with grompp?

Fatal error: Can not read file ions.tpr, this file is from a GROMACS version which is older than 2.0 Make a new one with grompp or use a gro or pdb file, if possible can...

09 October 2018 6,952 2 View

Transition state doesn't seem to converge in Gaussian using QST2 although its chk point file shows the vibration for bond which would break?

does that mean reaction proceeds via SN1 mechanism or the TS doesn't exists?

07 August 2018 5,797 1 View

Is there any way to check if any transition state would exist for a reaction in Gaussian if the QST2 run fails or the reaction is diffusion controll?

Gaussian

06 July 2018 7,437 0 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

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Could you recommend any books about Number Theory?

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

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

I need to image mesoporous silica nanoparticles that are in ~100 nm size and do high resolution TEM to look at mesopores. what grids should I use?

Need to image mesoporous silica nanoparticles using the TEM. Also, need high resolution TEM images to see the mesoporous structure. Kindly suggest what kind of grids to use. Thanks, Shatadru

02 March 2021 1,787 2 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View