hi:
I am trying to do the work of Finding the Lowest Energy Pathway Between two States with the Nudged Elastic Band method.
Firstly, I repeated the the tutorial 5- The Nudged Elastic Band . It went smoothly. But when I did my system ,there is always the err:“forrtl: severe (71): integer divide by zero”.My addles.in is as follow: file rprm name=(in.prmtop) readfile rcrd name=(in.inpcrd) pack=2 readfile wprm name=(neb.prmtop) wovrfile wcrd name=(neb.inpcrd) wovraction~ use original massomaspimd~ make 30 copies of atom 1 to 22 (the whole system)spac numc=30 pick #prt 1 22 done*EOD
I prepared all of the document as the tutorial5. I think there should be no problem. Meanwhile,I repeated the tutorial 5 with deleting the last residue of the struct1.pdb and struct2. I found it stopped with the same err:"forrtl: severe (71): integer divide by zero.'' I would appreciate of your assistance. Thanks.
xiaobing
2008.5.14
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Received on Sun May 18 2008 - 06:07:10 PDT
