Here I want to make sure that can CHAP be used to analysis the pore produced in a pure bilayer system?
I built a DOPC bilayer system and exerted a electric field to produce a pore in it. Then I try to run CHAP to know how big the pore is, but failed. Following is what I did and got:
chap -f IRE_NPT_0.5.trr -s IRE_NPT_0.5_new.tpr
The Channel Annotation Package, version 0.9.1
Reading file IRE_NPT_0.5_new.tpr, VERSION 2018.8 (single precision)
Reading file IRE_NPT_0.5_new.tpr, VERSION 2018.8 (single precision)
Available static index groups:
Group 0 "System" (73918 atoms)
Group 1 "Other" (73918 atoms)
Group 2 "DOPC" (35328 atoms)
Group 3 "POT" (95 atoms)
Group 4 "CLA" (95 atoms)
Group 5 "TIP3" (38400 atoms)
Specify a selection for option 'sel-pathway'
(Reference group that defines the permeation pathway (usually 'Protein') ):
(one per line, for status/groups, 'help' for help)
2
Selection '2' parsed
trr version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
Program: chap, version 2018.8
Standard library runtime error (possible bug):
(exception type: St13runtime_error)
No hydrophobicity scale data found for residue DOPC and no fallback specified.
Does it mean I need add the hydrophobicity scale data for DOPC manually?
Hi
Here I want to make sure that can CHAP be used to analysis the pore produced in a pure bilayer system?
I built a DOPC bilayer system and exerted a electric field to produce a pore in it. Then I try to run CHAP to know how big the pore is, but failed. Following is what I did and got:
chap -f IRE_NPT_0.5.trr -s IRE_NPT_0.5_new.tprDoes it mean I need add the hydrophobicity scale data for DOPC manually?
How can I solve it?
Thanks a lot!