how to use leap2fist or to dump PSF
Yue
yueyan... at gmail.com
Wed Aug 1 23:48:51 UTC 2012
Hello,
I'm trying to get a PSF file from AMBER topology file and PDB file in order
to use 'MOLNAME' keyword in CONSTRAINT section for ease. Can anyone tell me
which keyword I should put into the input file to have CP2K generate a PSF
file? Or can anyone tell me how to use leap2fist? Thank you!
Best,
Yue
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