Hello everyone,
I have used the parmed.py module to prepare the parameter files for TI simulation(Mutation of a protein residue). There are something wrong:
"TiMergeError: The number of nonsoftcore atoms in mol1mask and mol2mask must be the same. Check the masks. If these look correct try using a larger tolerance."
I have checked the masks, the number of nonsoftcore atoms are identical. So I have to change the tolerance much larger, but I don't know where to change it.
This is my input file:
loadRestrt complex_ti_slv.crd
setOverwrite True
tiMerge :1-520,1037-20160 :521-1036,20161-39284 :116,243,370,497,513-520,20157-20160 :636,763,890,1017,1033-1036,39281-39284
outparm complex_ti_merged_slv.top complex_ti_merged_slv.crd
quit
This is the step of VDW transformation. The complex have four chains, each of the chain has one residue mutated. "1037-20160 " and "39281-39284" represent the water box and include four crystal waters. There is no problem if I don't merge the water molecules. "513-520" and "1033-1036" represent the sodium for the change of charge once the ASP mutated to ALA. I don't know is that OK to remove the sodium when the ASP mutated to ALA during the TI simulation. Can you give me some advice about the free energy calculation with TI about the charged residue mutated to uncharged residue and do I need to duplicate the water box ? If there is a water molecule entranced once the residue mutated,how to consider this water molecule during the calculation? Is that right I replace the ASP to ALA-HOH? Look forward your advice and thanks!
Best regards,
Fengjiao Liu
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Received on Tue Dec 16 2014 - 22:30:03 PST
