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From: sanchari bhatt <sanchari789byc@...24...>
Date: Mon, 23 Oct 2017 12:03:39 +0530

I want to calculate msd for cations and anions seperatly for my two regions ,but for calculating msd i can specify one group at a time,in that case how i can define


cations+anions in wall region & cations+anions in bulkregion??


how should i declare the groups specifying both region and type???


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


group wall region wall

group bulk region bulk



group cation type 1 2 3 4

group anion type  8 7


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