Re: CCL:neutral glycine in CHARMM ?

 Petr Belsky (belsky { *at * } indy.jh-inst.cas.cz) wrote:
 > Dear netters,
 > This is to ask how to build neutral glycine in CHARMM, it means
 > NH2-CH2-COOH. We are working with CHARMM 23 and only zwitterion of
 > glycine is present there.
 > Many thanks in advance
 > Petr Belsky
 > belsky { *at * } indy.jh-inst.cas.cz
 The easiest way is to apply the neutral terminus patches.  In MSI's version
 those are COOH and NH2; I don't know off the top of my head if they're the
 same for the academic version or not but you could look in the RTF file for
 "PRES" records and see what's available there.
 read sequ card
 * Glycine
 *
 1
 GLY
 gene SEG1 setup
 patch NH2  SEG1 1 setup
 patch COOH SEG1 1 setup
 --
 Robert B. Funchess, Ph.D.                 bobf { *at * } msi.com
 Senior Scientist, Scientific Support      Voice (619) 458-9990 x738
 Molecular Simulations Inc.                FAX   (619) 458-0431
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