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Hi Ben and Martin,
I found the new problem that in 3H68_OH_resNames.bcl,I checked one of the
results with 3H68_OH_mcpb.pdb,it can't Write pdb with new residue names,the
residues which are coordinated with ZN ions could not be change their
original name into the new name as HD1 AS1 et al.
Best Regards
JiYuan
-------- åå§é®ä»¶ --------
å件人: JiYuan Liu<liujiyuan.nwsuaf.edu.cn>
åéæ¶é´: 2011-12-01 20:45
æ¶ä»¶äºº: amber<amber.ambermd.org>
主ãé¢: Re:[AMBER] Two bugs in MCPB
Hi Ben and Martin
I have tested the results of my model several times by used MCPB,I
found
two usual bugs that be necessary to tell you.
One is in Large Model Charge Calculation,if I use the default Gaussian
options in 3H68_OH_large.bcl as same in 1AMP_OH_large.bcl,I will certainly
get zero charge with every atoms after I run the remained procedures.I
have
compared 1AMP_OH_large_mk.log in the example and 3H68_OH_large_mk.log,I
found the difference between them,but the gaussian options in *_large.bcl
are same at all.In 1AMP_OH_large_mk.log the line 87 typed that
"#B3LYP/6-31G* pop(mk,readradii) iop(6/33=2)",and in 3H68_OH_large_mk.log
which typed "#N B3LYP/6-31G* integral(Grid=UltraFine) pop(mk,readradii)
scf=xqc iop(6/33=2)",is this difference causes the zero charge in every
atoms?
Another one is a command findMetalCenters in 3H68_OH_resNames.bcl,when
I
run this BCL script,I can' t get the complete bond informations between
atom
to atom in 3H68_OH.leaprc,this situation was also happened in pdbSearcher.
Please help me to check the attachments,thank you.
Best Regards
JiYuan
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