Hi Mike:
thanks a lot for kind advices.
yes, there are also several .top file.
best
On 04/03/2012 10:35 PM, Crowley, Michael wrote:
> Albert,
> Try doing the merge, merging each section (bonds, angles, ...) of each
> file into one file.
> Once that is done, try running charmm with the new parameter file instead
> of multiple files, making sure the energies match (even better check the
> forces using coor force/write coor). If the match is good, then you can
> write out a new psf for the new parameter file to use in chamber.
> Are there multiple topology files also (I noticed *.top in your command)?
> Mike
>
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Received on Tue Apr 03 2012 - 14:00:04 PDT
