Resp Multiconformational charge fitting!
Dear Amber users:
We are performing charge fittings in non-natural amino acids and we are
using the multiconformational RESP methodology.
We have encountered one problem; when we try the procedure using two
conformations every thing went fine, but when we tried a five
conformation fit we got a segmentation fault!
Here is the header of the first stage input:
resp-charges for multiconfurational scheme
After this, we have tried with three and four conformations and it also
My question is: Is this procedure limited to four structures only? If
so, is there any way to use more than four conformations?
Thamks for all your kind attention.
FCUP - Porto
Received on Wed Oct 30 2002 - 03:50:52 PST