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Bug #1302

Free energy simulations with UB terms fail even though bonded terms aren't changing

Added by Michael Shirts about 6 years ago. Updated almost 6 years ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Free energy simulations with UB terms fail even though bonded components of lambda aren't changing.

http://gromacs.5086.x6.nabble.com/window-exchange-umbrella-sampling-tp5009894p5009899.html

This should be a quick logical check, though I won't have time to look at it for the next few days.

History

#1 Updated by Chris Neale about 6 years ago

The error message:

Fatal error:
Function type U-B not implemented in ip_pert

is not thrown by version 4.6.3 (although it is by 4.6.1). I can't guarantee that there are no problems with decoupling where UB terms exist though.

#2 Updated by Mark Abraham about 6 years ago

780247b0169f35b8dbed94d1ce480323bd31d43e fixed the U-B error at some point.

#3 Updated by Mark Abraham almost 6 years ago

  • Status changed from New to Blocked, need info
  • Target version changed from 4.6.4 to 4.6.x

Is this a problem in current version?

#4 Updated by Mark Abraham almost 6 years ago

  • Status changed from Blocked, need info to Resolved

Prior email from Michael says he thinks it is solved.

#5 Updated by Mark Abraham almost 6 years ago

  • Status changed from Resolved to Closed
  • Target version changed from 4.6.x to 4.6.4

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