Dear All,
Can anyone help me how can I go about preparing the topology file for an
infinite crystal of cellulose. I have prepared the .gro file for 5X5X5 unit
cells of cellulose II using GROMACS utility and intend to apply periodic BC
on it. It has a glucose molecule as building block (GCLA). When I try
running pdbgmx, I get an error for extra hydrogens (which is not there in
itp file but is actually there in the original structure which I am using)
and missing oxygen (-O).
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Regards
***********************************************
Vishal Agarwal
Research Scholar
University of Massachusetts, Amherst
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'Your only obligation in any lifetime is to be true to yourself."
---Richard Bach
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