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
06 July 2018 7,437 0 View
Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1
17 August 2021 0 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
20 June 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
