Dear All,
I am doing analysis in cpptraj. I want to do native contacts analysis.
for that, i have prepared the following input file:
parm nowaterWT.prmtop
trajin nowaterWT.nc 1 last 500
nativecontacts name NC1 :100-200&!.H=\
writecontacts native_contactsWT.dat\
resout resoutWT.dat\
noimage distance 5.0\
byresidue out all-residueWT.dat mindist maxdist\
map mapout gnu\
contactpdb contactspdbWT.pdb\
series seriesout nativecontactsseriesWT.dat
savenonnative seriesnnout nnn-WT.dat
run
i get the following error:
CPPTRAJ: Trajectory Analysis. V4.14.0 (AmberTools V19.11)
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
| Date/time: 04/29/24 06:36:18
| Available memory: 1.093 GB
INPUT: Reading input from 'NCWT.in'
[parm nowaterWT.prmtop]
Reading 'nowaterWT.prmtop' as Amber Topology
Radius Set: modified Bondi radii (mbondi)
[trajin nowaterWT.nc 1 last 500]
Reading 'nowaterWT.nc' as Amber NetCDF
[nativecontacts name NC1 :100-200&!.H=writecontacts
native_contactsWT.datresout resoutWT.datnoimage distance 5.0byresidue
out all-residueWT.dat mindist maxdistmap mapout gnucontactpdb
contactspdbWT.pdbseries seriesout nativecontactsseriesWT.dat]
Error: Keyword 'seriesout' requires 'series'.
Error: Could not initialize action [nativecontacts]
1 errors encountered reading input.
Warning: File 'all-residueWT.dat' has no sets containing data.
TIME: Total execution time: 0.0404 seconds.
Error: Error(s) occurred during execution.
Please help me out with this.
Thanks in Advance
Priyasha
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Received on Mon Apr 29 2024 - 02:30:02 PDT
