AMBER Archive (2008)

Subject: AMBER: caculating nonpolar solvation energies

From: ke dong (
Date: Sat May 24 2008 - 09:53:17 CDT

dear amber users:
   I want to ask a question about the npopt thing,according to amber
manual,when NPOPT = 2 ,then RADIOPT should be 1,and this means using the
radii optimized by tan and luo,but there are no reference about that,can
anybody tell me the exact name of that paper by tan and luo?

  And i also want to know if the option NPOPT = 2 ,RADIOPT=1 cant be used
when dealing with protein and antechamber defined small molecule complex or
not ?
because everytime i run MS=0,NPOPT=2,RADIOPT=1,it doesnt work,the result
shows missing surf data and stop at calculating the raw data.But when i set
MS=1 using the convention way evething is fine?
thank you!

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