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From: sanchari bhatt <sanchari789byc@...24...>
Date: Mon, 9 Oct 2017 10:27:47 +0530

hello users,

i have defined  two regions in my simulation  and ,want to calculate msd(meansquaredisplacement
)for this  two regions,but unable to calculate it separately for cations and anions,as my both region contains cations and anions both .

do anybody has idea how should i write msd command so that that i can calculate anion.msd and cation.msd both for wall and bulk regions.???


region bulk block 46 70  0 50  -12 42
region wall block 80 120  0 50  -12 42


compute mymsd1 wall  msd com yes
fix  mymsd1  wall ave/time 1 1 500 c_mymsd1[4] file wall.msd

compute mymsd2 bulk msd com yes
fix  mymsd2  bulk ave/time 1 1 500 c_mymsd2[4] file bulk.msd


help!!!