| 2:03:31 AM PST - Fri, Jan 5th 2018 |
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Thank you for your reply,
the protein system's ID is 5GS5 (the one I tried to send you, I tried it on more than one system). However, I deleted the heteroatoms and changed the format to fit the one, that NWChem uses, because otherwise it does not work at all.
That system now has approx. 25000 atoms total with 8 chains (ca. 3000 atoms each). Different combinations of 2 or 3 of those chains each work perfectly fine for me.
I have now also tried to delete all the atoms far away from one center point, which results in a system with for example 5 or 6 chains, but with only around 30 atoms for each chain. This also does not work, while the version with just 2 or 3 chains does.
So I am pretty certain now that the above stated error arises from the fact that I have more than 3 or 4 chains (depends on system), regardless of the size of the chains themselves.
How would you suggest, that I can provide you with the input file and pdb file instead? Don't you maybe have an example of a calculation of a large protein system? I mean, considering a whole protein not rarely results in having to consider more than 3 or 4 chains, right?
I would be really grateful for your assistance. Maybe you can just explain to me, what that part of the source code does?
Best,
Cbru94
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