SSAGES

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Restart Problem

7

Dear SSAGES developers, I have used the example SSAGES/Examples/User/ABF/Qbox-CH2Cl-CH2Cl/ for restart calculation test, but there is an error that terminates the simulation, as partially shown in the figure.Is it something...

bruceli999

Compiler problems

2

Dear SSAGES develops, I have built the SSAGES coupled with QBOX using the specific Intel compiler (icc version 18.0.3) by command: cmake -DQBOX=YES -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc. It was successfully built and...

bruceli999

Build fails with gcc-11/g++-11 on MacOSX 12.3 Monterey

1

Building SSAGES-0.9.3-alpha for Qbox fails using gcc-11/g++-11 on MacOSX 12.3 Monterey. The build is using openmpi-4.1.2. The cmake command is `cmake -DQBOX=yes .. -DCMAKE_C_COMPILER=gcc-11 -DCMAKE_CXX_COMPILER=g++-11` . The make command fails...

fgygi

How the ANN method add the bias force?

2

Dear SSAGES developers, I want to calculate the free energy using the ANN method. The following is the content of a JSON file used in ANN: ```json { "walkers" :...

wxsongsh

How to generates a movie of the free energy surface estimate over time

2

Dear sir, When I am trying to generate a movie by the MATLAB script (movie.m) in SSAGES/Examples/User/Meta/ADP, an error occured as follow: Error using plot Line cannot be a child...

lcsklearn

MPI issues

3

Hi! Let me start by thanking you for your code! We have implemented a new CV that calculates the `cvvalue` in parallel. That was needed as the algorithm considers the...

ghost

Forward flux sampling crashing when N_walker < N_procs

5

Dear SSAGES Developers, I started with the FFS tutorial in /Examples/User/ForwardFlux/LAMMPS/Langevin/ and get a fatal error with missing atoms when the number of processors is larger (but divisible) by the...

ohenrich

How to output the free energy value for each image for FTS method

2

Dear SSAGES Developers, I'm Yuki ASAZU. I'm a master course student in Osaka university Graduate School of Engineering Science. Now I'm studying mechanical behaviors of metals with an atomistic simulation....

Yuki-ASAZU

PBC issue in particle separation

11

I have been doing several tests with ABF&ANN + Particle separation as CV, with different number of walkers distributed in different regions of the expected PMF landscape (I have previously...

AMPsUSC

How to test convergence of ABF simlation

3

Hi, I am running an Adaptive Biasing Force (ABF) simulation of alanine dipeptide in water with two walkers. I can plot the final free energy profile after simulation is over...

sathishdasari