Dear amber users,
First of all, thanks very much for Jason Swails reply of my question of tutorials of TMD and REMD! Thanks!
And I want to do some Newton-Raphson minimizations, but it doesn't work. Here are my input file:
&data
ntrun = 4, cut = 10,
drms = 0.0001, maxcyc = 5000,
nsave = 100, ndiag = 100,
scnb = 2.0, scee = 1.2, ismem = 1,
idiel = 1.0, dielc = 1.0,
&end
END
It doesn't work because "ASSERTion ' ier == 0 ' failed in nmode.f at line 106."
Could someone give me some suggestions, or share your input files? Thanks very much!
All the best,
fancy
At 2010-10-09£¬fancy2012 <fancy2012.yeah.net> wrote:
>Dear amber users,
>Are there some tutorials of TMD and REMD for us to learn? Could somebody give some websites? Thanks very much!
>All the best,
>fancy
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Received on Mon Oct 11 2010 - 02:30:03 PDT
