Noelia S Gorod

3 Questions 2 Answers 0 Followers

Questions related from Noelia S Gorod

How to set spring constant for umbrella sampling in GROMACS?

Hello everyone, I'm new to gromacs and also new to umbrella sampling, so I'm following Justin's tutorial http://www.mdtutorials.com/gmx/umbrella/index.html ; On the umbrella sampling stage, I'm...

02 February 2020 3,905 3 View

VMD selection (by position) isnt considering whole molecules?

Hi all, I've been trying to select a small water slab from my sistem (.pdb file containing a POPC bilayer in water) and moving it, but when I do it I notice some of the water molecules of the...

12 December 2019 10,081 4 View

MCPB.py error in step 2 - No Cartesian force constants found?

I'm following the MCPB.py tutorial as a protocol for 4 phthalocyanine-like compounds. All gaussian calculations finished normally, but I can only generate the forcefield parameters for 3 of those...

05 May 2019 3,307 1 View