hi all
I used antechamber implemented in AMBER11 package to derive Resp charge for a molecule. Its consists of 132 atoms, and a net charge of 0. I followed the following procedures to derive resp charge:
[1] Optmized at HF/6-31g* and did single point energy calculations
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/41=10) iop(6/42=8)
[2] Then i used antechamber the following command to derive resp
charge
antechamber -i name.log -fi gout -o name.prepi -fo prepi -c resp -s 2
I got these informations when the job was running
Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[109],extend the size and reallocate the memory automatically
and in the end no error, it will creat the required resp input file for my molecule (name.prepi)
I want to know the resons for this situation ,like this infomation £º
Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[109],extend the size and reallocate the memory automaticall
Can anyone help me£¿
Thank you in advance
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Received on Tue Sep 24 2013 - 20:30:02 PDT
