From: Roman Petrenko (rpetrenko_at_gmail.com)
Date: Sun Jan 31 2010 - 23:25:36 CST
the most convenient way to work with dcd files is using "catdcd" utility.
just google it, it can do many helpful things. for example,
On Sun, Jan 31, 2010 at 11:58 PM, ipsita basu <ibasu788_at_gmail.com> wrote:
> Dear all,
> I have run a very short simulation of 500 ps. In the input dcd
> freq was 2500 and the total step is 250000 and time step 2 fs ( tot 500 ps
> ). Now I want to convert the dcd to crd for the final step to see the final
> situation. That's why the output.dcd was read in charmm and the command was
> coor dyna firstu 51 nunit 1 begin 250000 stop 250000 .
> But the log file gives error like :
> READING TRAJECTORY FROM UNIT 51
> NUMBER OF COORDINATE SETS IN FILE: 100
> NUMBER OF PREVIOUS DYNAMICS STEPS: 2500
> FREQUENCY FOR SAVING COORDINATES: 2500
> NUMBER OF STEPS FOR CREATION RUN: 250000
> ***** ERROR ***** NO. OF ATOMS DO NOT MATCH 29566 27334
> *** LEVEL -4 WARNING *** BOMLEV IS 0
> BOMLEV HAS BEEN SATISFIED. TERMINATING.
> But if I change the begin step to 2500 and stop also 2500, then there is no
> So what should I do to solve the problem? Please help me.
> Thanking You
> Ipsita Basu
> Ipsita Basu
> Research Fellow
> c/o : Dr. Chaitali Mukhopadhyay
> Rajabazar Science College
> 92 APC Road
> Kolkata - 700009
-- Thanks, Roman Petrenko
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