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- What exactly is FlexX?
FlexX is an extremely fast, robust, and highly configurable (FlexX-able) computer program for predicting protein-ligand interactions.
Virtual high-throughput screening (vHT ...
- Is the license restricted to a certain CPU, and: what is the difference between a node-locked and a floating license?
A license can either be bound to a single node (= "node locked license") or to a dedicated license server (= "floating license").
A floating license allows a flexible administration and usage a ...
- FlexX/SIS Parallel Runs Utter A PVM Error: "-7 (No such file)"
When FlexX or FlexSIS utter this error libpvm [nnnn]: pvm_spawn: Not FoundTrouble spawning work processes on host NNN, abort. Error codes:Process 0 : -7 (No such file)this points to the PVM not be ...
- What is the difference between CORINA and CORINA_F?
CORINA_F and CORINA are two different tools both developed by Molecular Networks GmbH. All functionality covered by CORINA-F is also in CORINA . For FlexX/SIS docking, CORINA_F is sufficient as ...
- Which Licenses are available?
Our software is license key protected. Please be aware that you may not run our software under any circumstances without a valid license.
There are two kinds of license available:
- HowTo: Running a FlexLM License Server
Our software is license key protected, using 2 types of licenses:
uncounted test licenses and counted licenses, which is the standard key
type after the test period.Counted licenses are manage ...
- HowTo: Determine the BioSolveIT-HostID
There are several ways to determine the BioSolveIT-HostID of a computer (this is not the CPU-ID you can determine with other tools).LeadITStart the GUI. Go to menu "LeadIT > Global Preferences ...
- HowTo: Escape to the Operating System - Shell Escape
FlexX/S and FTrees allow you to temporarily escape to your operating system. This can be convenient, for example, to zip or unzip input or output files. Also your custom analysis program or more ...
- What is the basic principle of parallel computing with BioSolveIT Software?
Running FlexX/S or FTrees in parallel mode is easy!
We use PVM (parallel virtual machine) to realize parallel computing.
PVM is a server-client-like architecture.
you must d ...
- HowTo: set up PVM
1) find out where the PVM installation is, e.g.:
sol64 /home/flex/session_9_scripting> which pvm (results for example in: )
- Troubleshooting: FlexX's parallel runs don't go as I expect
execute pvm at the command line
type add <a hostename>
does this work properly?
· check your PVM installation
· clean up all pvm files in /tmp ...
- How can I use the information in the decrypted static data files?
Decryption is not allowed in evaluation mode. Please contact us if this represents a severe hurdle for your evaluation.Start LeadIT in commandline mode (leadit --commandline).An encrypted file loo ...
- Ubuntu Graphics Bug
Due to a bug in the Ubuntu generic graphics card drivers we could reproduce an X-server termination resulting in a new login screen.
The graphics card drivers shipped with Ubuntu do no ...
- How To: Setup PVM for LeadIT
Prepare PVM EnvironmentChoose a machine as a PVM daemon machine, accessible from any cluster nodeConfigure ssh, so that my user can login to the PVM daemon machine; in the following steps, as an e ...
- How can I use a different scoring function in LeadIT than the Boehm function?
In your installation directory, you will find a subfolder example/static_dataWe have prepared several geometry*dat files there which you can tell LeadIT to use.To this end, please:Go to the dial ...
- Why is my score so strongly geometry dependent?
The reason for such score differences that you observe are due to an inherent problem of the FlexX scoring model rather than actually being a bug. Score differences of +/- 2 units are actually qui ...
- What is the meaning of the similarity index in FlexX
This similarity value has nothing to do with the FTrees similarity. It is very similar to the RMSD value given in the previous column. The RMS value however, is strictly restricted to calculate ...
- Delocalisation of formal charges
Release 3 In Release 3, you can edit how ligands are initialized using the Ligands&Libraries dialog. After loading an input file, there is an icon which looks like a pencil. Click t ...
- How to force amides to be treated as planar?
If you feel that amides in your particular application should be treated as planar, you can force them to be so by adjusting the corresponding section in the static data file torsion.dat.
- HowTo: Rescoring with FlexX
Start LeadIT in commandline mode: leadit --commandlineIt is of course possible to calculate a rescoring for a given complex. You can use the command SCORE that can be found in the menu DOCKING/ANA ...
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