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[ESPResSo] Analyzing chains of various lengths
From: |
gil claudio |
Subject: |
[ESPResSo] Analyzing chains of various lengths |
Date: |
Wed, 9 Jan 2008 00:34:54 -0800 (PST) |
Dear all,
I am simulating a number of chains in one simulation
box. Each chain has different chain lengths
(polydisperse). My main question is how to write the
script to analyze these chains.
Assume I have 10 chains. And let's say I need to get
the re, rg, and rh of each of these chains.
The first step is to write "analyze set chains [...]".
In my case, do I do SCRIPT A or SCRIPT B (written
below)?
SCRIPT A:
for {set i 0} {$i < 10} { incr i } {
analyze set chains ID_of_chain_i 1
length_of_chain_i
}
for {set i 0} {$i < 10} { incr i } {
analyze re ID_of_chain_i 1 length_of_chain_i
analyze rg ID_of_chain_i 1 length_of_chain_i
analyze rh ID_of_chain_i 1 length_of_chain_i
}
SCRIPT B:
for {set i 0} {$i < 10} { incr i } {
analyze set chains ID_of_chain_i 1
length_of_chain_i
analyze re ID_of_chain_i 1 length_of_chain_i
analyze rg ID_of_chain_i 1 length_of_chain_i
analyze rh ID_of_chain_i 1 length_of_chain_i
}
I guess the underlying question is: each time I use
"analyze set chains [...]" for one chain (chain X),
does the data of the previous chain (chain X-1) get
erased?
Or will Espresso know that there are two chains, chain
X and chain X-1?
Thanks.
Gil Claudio
MPIP
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- [ESPResSo] Analyzing chains of various lengths,
gil claudio <=