water in pores using TMC

drahomirko draho... at gmail.com
Thu Jan 11 12:49:29 UTC 2018


I am trying to calculate the position of water molecules located in the 
pore using TMC. I have modified Ice input from cp2k exercises and also went 
thru the test files on TMC. Now, I have calculation running alright  with 
different moves and probabilities. However, I am facing problem that if I 
am trying to fix the "frame" (polypeptide NTs) and want only the water to 
move in pores, both molecules (WAT, PNT) are moving. I have tried to 
constraint the motion of the PNT by fixing atoms through the atom list as 
well as molecule name, but it is not working.  Please suggest how to fix 
the PNT and leave only water for MC. Thank you in advance.
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