[gmx-users] about the frame selection
ramadavidgroup at gmail.com
Tue May 15 07:56:38 CEST 2012
Hi Gromacs Users ,
I simulated a 4 peptide in a box .
After completion of 30 ns simulattion , I extract
the particular time frame 29000 ps of my interest.
Now I want these frame for my next simulations
In one simulation I want to keep the box size same as the
mentioned in extracted pdb and in another one I need to change the size
of box to
70 70 70
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 29000.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 45.096 45.096 45.096 90.00 90.00 90.00 P 1 1
So my queries are like
1. Should I used the extracted frame directly for further study or
I need to remove the periodicity...??????
2 . to change the box size how to proceed ??
Should I delete the line manually and adjust the box size????
All suggestion are welcome ...
Than you in advance
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