From: ipsita basu (ibasu788_at_gmail.com)
Date: Sun Jan 31 2010 - 22:58:41 CST
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.
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:43 CST