Gaussian
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 5,545 2 View
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 7,871 5 View
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 2,170 1 View
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 9,846 1 View
Fatal error: In the chosen force field there is no residue type for 'MET' as a standalone (starting & ending) residue
01 February 2019 7,150 3 View
i am getting this error while running NAMD could anyone help...
31 December 2018 8,326 3 View
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 1,785 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 or use a gro or pdb file, if possible can...
09 October 2018 7,256 2 View
does that mean reaction proceeds via SN1 mechanism or the TS doesn't exists?
07 August 2018 5,912 1 View
Gromacs
05 June 2018 10,035 0 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...
04 August 2024 6,033 0 View
Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...
03 August 2024 7,843 1 View
for eg. transition shock scale
01 August 2024 5,998 0 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...
30 July 2024 2,744 1 View
When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!
29 July 2024 488 0 View
I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...
29 July 2024 9,572 3 View
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
