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 5,383 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 7,600 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 2,029 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 9,453 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 6,903 3 View
i am getting this error while running NAMD could anyone help...
31 December 2018 6,756 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 1,415 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 or use a gro or pdb file, if possible can...
09 October 2018 6,952 2 View
does that mean reaction proceeds via SN1 mechanism or the TS doesn't exists?
07 August 2018 5,797 1 View
Gromacs
05 June 2018 9,868 0 View
I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.
03 March 2021 5,997 2 View
Hi everyone, I am conducting research for my Master's thesis. I am using PROCESS by Johnson-Neyman to analyze my Moderator model. I test the relationship between Public Service Motivation and...
03 March 2021 2,350 2 View
I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.
02 March 2021 4,359 3 View
Dear Colleagues, After running Western blot on PVDF membrane and detection using ECL, I would like to stain my PVDF with colloidal gold to be able to allign the ECL image with total proteins on...
02 March 2021 7,829 3 View
So, I have been trying to run a pACYC PCR which will be used later on for a Gibson Assembly. However the PCR is not working. I have already tried gradient PCR and changing extension time; however...
02 March 2021 1,146 2 View
Hi, I am trying to figure out which test would be most appropriate to run for the following question: Is there a difference in task blood pressure between smokers and non-smokers? There are two...
01 March 2021 8,235 2 View
I'm looking to try out an off-the-shelf EEG set for some exploratory work. Curious if anyone has used the OpenBCI, and how much set-up work is required. I've heard they are more difficult to get...
01 March 2021 4,128 3 View
Dear colleagues, I have a manuscript that needs an expert in smart PLS to run the analysis, Is there anyone expert and ready to help me, please?
01 March 2021 8,212 3 View
We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...
28 February 2021 2,338 1 View
I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...
27 February 2021 4,285 3 View
