Dear all
I want to compute the correlation function. I used explicit solvent model to generate the trajectory file. The script which is used to generate the trajectory file is as follows:
production run at 300K at constant Volume
&cntrl
imin=0, irest=1, ntx=7,
ntb=1,
ntc=2, ntf=2,
cut=10.0,
tempi=300, temp0=300,
ntt=3, gamma_ln=1.0,
nstlim=25000, dt=0.004,
ntpr=100, ntwx=100, ntwr=1000,
/
The script which is used to calculate the correlation function is as follows:
trajin MD.mdcrd
vector v0 .5 corr .6 order 2
vector v1 .7 corr .8 order 2
analyze timecorr vec1 v0 tstep 1.0 tcorr 100.0 out v0.out
But it shows following error:
PTRAJ: v0 .5 corr .6 order 2
Mask [.5] represents 1 atoms
Mask [.6] represents 1 atoms
PTRAJ: v1 .7 corr .8 order 2
Mask [.7] represents 1 atoms
Mask [.8] represents 1 atoms
PTRAJ:analyze timecorr vec1 v0 tstep 1.0 tcorr 100.0 out v0.out
WARNING in ptraj(), analyze timecorr: different attributes for vec1 and vec2, ignoring command
I want to know how to solve the problem.
With my best regards
Sindrila
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jul 16 2011 - 07:30:03 PDT
