Am planning to do umbrella sampling, for the following .rst file pmemd.cuda
returned error as follows
*"PMEMD terminated abnormally"*
and my rst file looks like
#file1
*&rstiat=-1,-1,r2=9.8691r2a=39.861,rk2:w=1,iresid=1,fxyz=0,0,1,outxyz=1,igr1=276,igr2=50,*
/
and
#file2
&rst
iat=-1,-1,
r2=9.8691
r2a=39.861,
rk2:w=1,
iresid=1,
fxyz=0,0,1,
outxyz=1,
igr1=276,
grman1=UNK,
igr2=50,
/
for testing i have used single residue of protein in igr2=50.
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Received on Wed Aug 22 2018 - 12:30:02 PDT
