Corrfunc output not generated

From: Sourav Ray (souravray90_at_gmail.com)
Date: Mon Apr 11 2016 - 12:38:39 CDT

Greetings

I tried to run corrfunc for the phi and psi angles from the NANMA exercise
in the ABF tutorial section. Someone please tell me the error that might be
preventing me from getting the output. I saw a relevant topic in the
mailing list (
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2011-2012/3695.html)
but couldn't find whether it has been resolved in NAMD 2.10 that I have
been using. The colvar input file is presented below:

colvar {
  name phi

  dihedral {
    oneSiteSystemForce
    group1 {
      atomnumbers 13
    }
    group2 {
      atomnumbers 15
    }
    group3 {
      atomnumbers 17
    }
    group4 {
      atomnumbers 1
    }
  }

corrfunc on
corrfunctype coordinate
corrFuncNormalize on
corrfunclength 1000
corrFuncStride 1
corrFuncOffset 0
corrFuncOutputFile phi.solv.corrfunc.dat
}

colvar {
  name psi

  dihedral {
    oneSiteSystemForce
    group1 {
      atomnumbers 3
    }
    group2 {
      atomnumbers 1
    }
    group3 {
      atomnumbers 17
    }
    group4 {
      atomnumbers 15
    }
  }

corrfunc on
corrfunctype coordinate
corrFuncNormalize on
corrfunclength 1000
corrFuncStride 1
corrFuncOffset 0
corrFuncOutputFile psi.solv.corrfunc.dat
}

analysis on

////////////////////////////////

Thanks and regards
Sourav

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:20:19 CST