AMBER Archive (2009)

Subject: [AMBER] compare MMPBSA result

From: m m (m-22_at_hotmail.fr)
Date: Wed Apr 08 2009 - 01:28:06 CDT

        
    
    
         

        
      

Hi,

i run mmpbsa calculation with amber10, some calcutaion are good but another calculation stop with this message like:
sander -O -i pbsa_lig.in -o pbsa_lig.155.out -c ./snapshot_lig.crd.155 -p ./mmR18.prmtp not successful.
i solve this problem by adding fillratio=3 to pbsa_lig.in immediately when he is generated , and the calculation terminate with success.
My question is: Is it correct to compare the calculations where I add fillratio with those without fillratio,if I had to do?
thanks

    
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