Dear professor:
I want to simulate Glycine with amber,what I done like this:
tleap –s –f $AMBERHOME/dat/leap/cmd/leaprc.ff99SB
a = sequence{GLY}
saveamberparm a gly.prmtop gly.inpcrd
but I found that Gly residue in amber is NH-CH2-CO which reduces a -H and a
-OH compared with the real Glycine like NH2-CH2-COOH, so how can I add
these two parts to generate a Glycine complete prmtop file?
Thank you!
________________________________________________________
ZhangMK
+8623-63063582
Chongqing Institute of Green and Intelligent Technology of Chinese Academy
Sciences.
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Received on Fri Sep 06 2013 - 02:30:02 PDT
