SMAC analysis on Plumed
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SHRAVANI NETHI
Jun 20, 2025, 3:37:54 AMJun 20
to PLUMED users
Dear Plumed Users,,
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I am trying to do SMAC analysis on my system. When I tried to run the code, I am getting following error. Any help will be highly appriable.
ERROR
I cannot understand line: MOLECULES MOL1=1,2,1 MOL2=9,10,9 MOL3=17,18,17 MOL4=25,26,25 MOL5=33,34,33 MOL6=41,42,41 MOL7=49,50,49 MOL8=57,58,57 MOL9=65,66,65 MOL10=73,74,73 MOL11=81,82,81 MOL12=89,90,89
I cannot understand line: MOLECULES MOL1=1,2,1 MOL2=9,10,9 MOL3=17,18,17 MOL4=25,26,25 MOL5=33,34,33 MOL6=41,42,41 MOL7=49,50,49 MOL8=57,58,57 MOL9=65,66,65 MOL10=73,74,73 MOL11=81,82,81 MOL12=89,90,89
LABEL=m1
Maybe a missing space or a typo?
Maybe a missing space or a typo?
I have used the file given in plumed download package
plumed-2.6.0/regtest/crystallization/rt-smac
The command used to run the plumed script is
plumed driver --plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0
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Regards
shravani
The information contained in this electronic communication is intended solely for the individual(s) or entity to which it is addressed. It may contain proprietary, confidential and/or legally privileged information. Any review, retransmission, dissemination, printing, copying or other use of, or taking any action in reliance on the contents of this information by person(s) or entities other than the intended recipient is strictly prohibited and may be unlawful. If you have received this communication in error, please notify us by responding to this email or telephone and immediately and permanently delete all copies of this message and any attachments from your system(s). The contents of this message do not necessarily represent the views or policies of BITS Pilani.
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