TI analysis script

From: Javad Noroozi (noroozi_javad_at_ymail.com)
Date: Sat Apr 19 2014 - 08:16:18 CDT

• Next message: Aron Broom: "Re: Collective Variables to Restrain Ions Away From Protein"
• Previous message: David Brandon: "Workshop on GPU Programming for Molecular Modeling, in Urbana, Illinois, July 22-24, 2014"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

I have run FEP calculation with ti method and for analysis and extracting the total free energy difference using the provided script in NAMD i run following command , ./namd2_ti.pl -f fep.ti.out but i keep getting this massage, Reading files: ion.ti.out...   Modification of non-creatable array value attempted, subscript -9 at ./namd2_ti.pl line 102, <FILE> line 860. can any one help me out? Thanks in advance. ___________________ Javad Noroozi,Department of Chemical Engineering,Sharif University of Technology Email: jnoroozi_at_che.sharif.ir

• Next message: Aron Broom: "Re: Collective Variables to Restrain Ions Away From Protein"
• Previous message: David Brandon: "Workshop on GPU Programming for Molecular Modeling, in Urbana, Illinois, July 22-24, 2014"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:22 CST