SimTK: MutInf & K-L Div/J-S Div: information theory analysis of molecular dynamics sims: [#2374] Calculation for single dihedrals

MutInf & K-L Div/J-S Div: information theory analysis of molecular dynamics sims

Share
Follow	Project Follow publicly Follow privately Unfollow See followers (0) List Map More info

Trackers

Date:
2016-08-19 10:51

Priority:
3

State:
Open

Submitted by:
Nobody

Assigned to:
Nobody (None)

Summary:
Calculation for single dihedrals

Detailed description
Anonymous message posted by tbastys@mpi-inf.mpg.de Hi, is calculation of mutinf possible for single select dihedrals? E.g. i'm trying to run on the test example PHE78_1M47_MD with the command: python ../dihedral_mutent.py -x ./PHE78_1M47_MD/ -a "yes" -o 5 -w 30 -p 0 -c "yes" -n 5 PHE78.reslist but i get the error: ERROR: unable to find file './PHE78_1M47_MD/run1/dihedrals/g_chi/phiPHE78.xvg[.gz]' since only chi angles are present in the test folder. Regards, Tomas
Anonymous message posted by tbastys@mpi-inf.mpg.de Hi, is calculation of mutinf possible for single select dihedrals? E.g. i'm trying to run on the test example PHE78_1M47_MD with the command: python ../dihedral_mutent.py -x ./PHE78_1M47_MD/ -a "yes" -o 5 -w 30 -p 0 -c "yes" -n 5 PHE78.reslist but i get the error: ERROR: unable to find file './PHE78_1M47_MD/run1/dihedrals/g_chi/phiPHE78.xvg[.gz]' since only chi angles are present in the test folder. Regards, Tomas

Comments (1)
Attachments
Changes

Add A Comment:

Message
Date: 2017-10-09 11:39 Sender: Jason wang Do you run the program successfully?

No Changes Have Been Made to This Item

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

Version 4.2.2. Website design by Viewfarm. Icons created by SimTK team using art by GraphBerry from www.flaticon.com under a CC BY 3.0 license. Forked from FusionForge 6.0.5.