Hi;
I am trying to use parmed’s tiMerge utility to setup a TI calculation. tiMerge works fine when the masks are all full amino acids, e.g.
tiMerge :1-5 :6-10 :1 :6
But if I try the following, I get an error:
tiMerge :1-5 :6-10. ‘:1 & !.CA,C,N,H,O’ ‘:6 & !.CA,C,N,H,O’
The error is:
Action tiMerge failed
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.
Is tiMerge supposed to be able to interpret complex mask expressions beyond residue numbers?
Thank you in advance;
-Sergio
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Received on Thu Aug 25 2022 - 16:30:02 PDT
