Dear Amber User,
I am trying to calculate velocity auto-correlation by velocityautocorr
function in cpptraj. for this I have combined my trajectory coordinate file(
md.nc) and velocity information file(.mdvel). for this I am using this
command in cpptraj input file
*trajin cor_vel.nc <
http://cor_vel.nc>*
*velocityautocorr 1ns.mdvel :WAT usevelocity out velocity_corr_wat tstep
0.1 direct norm*
here cor_vel in my trajectory with velocity file, 1ns.mdvel is my velocity
information file. when i am running it with cpptraj it is giving following
error:
*Error: 'usevelocity' specified but no velocity info assocated with
30edo.prmtop*
*Warning: Setup failed for [velocityautocorr 1ns.mdvel :WAT usevelocity out
velocity_corr_wat tstep*
please help me out to fix this problem
thank you.
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
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Received on Sun May 15 2016 - 07:00:03 PDT
