Project ID: plumID:19.022
Name: eABF simulation of NANMA (alanine dipeptide)
Category: methods
Keywords: eABF, DRR, alanine dipeptide
PLUMED version: 2.4
Contributor: Haochuan Chen
Submitted on: 30 Apr 2019
Publication: ml><body><h1>503 Service Unavailable</h1> No server is available to handle this request. </body></html

PLUMED input files

File Compatible with
plumed.dat tested on v2.6 tested on master

Last tested: 15 Oct 2019, 20:06:16

Project description and instructions
The software used is GROMACS version >2018.6. Assuming GROMACS is installed as /usr/local/gromacs/bin/gmx and compiled with PLUMED support, you can run: /usr/local/gromacs/bin/gmx mdrun -ntomp 8 -s ./alad_600ns.tpr -plumed ./plumed.dat& After the simulation, you can extract the gradients from the .drrstate file using plumed drr_tool --extract ./alad.drrstate -v and then integrate the alad.czar.grad file by abf_integrate alad.czar.grad The abf_integrate program can be found at here

Submission history
[v1] 30 Apr 2019: original submission

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