Hello all,
I want to build a polymer via EMC, but the response information shows “GroupSiteChargeRealloc: Realloc error”. How can I deal this problem, please?
Dear User,
Could you be so kind to provide the textual version of your .esh? It saves retyping, thus lowering the threshold for addressing the problem. Thank you in advance.
Dear veld,
Thanks for the quick reply. Please see my .esh settings as following. I encountered the above problem while trying to build polyethylene glycol and pair it with two end groups. Thank you for your suggestions.
ITEM OPTIONS
replace true
field pcff
density 0.85
ntotal 1860
ITEM END
# Groups
ITEM GROUPS
mono *CCO*,1,mono:2
term *NC(c1ccccc1)(c2ccccc2)c3ccccc3,1,mono:1,1,mono:2
ITEM END
# Clusters
ITEM CLUSTERS
poly alternate 1
ITEM END
# Polymers
ITEM POLYMERS
poly
10 mono,10,term,2
ITEM END
Dear User,
Thank you for reporting the problem. The issue is caused by a mistake in the online executable, which is caused by using the same end group for both ends of your monomer, where your monomer has different atoms on each end. Future versions of EMC will not suffer from this issue. As a work-around, an option would be to write your monomer slightly different and redefine your end group. This solution transfers one of your repeat units to your end groups.
ITEM GROUPS
mono *COC*,1,mono:2
term1 *CNC(c1ccccc1)(c2ccccc2)c3ccccc3,1,mono:1
term2 *CONC(c1ccccc1)(c2ccccc2)c3ccccc3,1,mono:2
ITEM END
ITEM POLYMERS
poly
10 mono,9,term1,1,term2,1
ITEM END
Dear Veld,
Okay, I see, thank you very much for your answer.