Comments (4)
Wrong GMXRC file was sourced.
Original comment by [email protected]
on 20 Nov 2014 at 6:59
- Changed state: Invalid
from plumx.
The membrane-peptide simulation still crashed even with the right GMXRC file
Original comment by [email protected]
on 20 Nov 2014 at 8:30
from plumx.
Original comment by [email protected]
on 21 Nov 2014 at 6:20
- Changed state: Started
from plumx.
> Fatal error:
> A tabulated bond interaction table number 2 is out
> of the table range: r 6.122015, between table
> indices 3061 and 3062, table length 1501
> For more information and tips for troubleshooting,
> please check the GROMACS
> This happened only if the patched charge-group
> kernel was activated by setting GMX_NBLISTCG to 1 --
> were it not set, the simulation seemed to run fine.
> At first I thought a simple energy minimization would
> help but it didn't. I then took out the protein out
> from the gro file and the corresponding charge-group
> definitions in the ndx and mdp files, i.e., only a 72
> POPC membrane was left, and re-ran with or without the
> GMX_NBLISTCG set. What I found was the membrane was
> fine without GMX_NBLISTCG set but it disintegrated
> with GMX_NBLISTCG = 1.
I'm also seeing strange behavior with Gromacs 4.6.6. I can't reproduce your
table error, but the simulation crashes. Gromacs 4.5.4 and 4.6.6 don't compute
the same H-bond energies frame by frame. I'm looking into it.
Original comment by [email protected]
on 21 Nov 2014 at 8:44
- Changed state: Accepted
from plumx.
Related Issues (1)
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from plumx.