restraint

From: Xin Hu <xin.hu_at_ndsu.nodak.edu>
Date: Thu 01 Nov 2001 16:48:29 -0600

Hello,
The GROUP specification use M, S, B, E, 3 to define the tree name.
So M represent main chain, what's the others meaning? S - side
chain?
Thank you for your help.

xin

backy_at_ibms.sinica.edu.tw wrote:

  Hi all:

   here is the protocol

  _____________
  _____________________________________________
   Minimization with cartesian restraints
   &cntrl
     imin=1, ntx=1, maxcyc=100, ntr=1, ntrx=1
     ntpr=1, SCEE=1.2, idiel=0, cut=999.0,
   &end
  GROUP TITLE
  10.0
  FIND
  * * M *
  * * S *
  * * B *
  * * 3 *
  * O * *
  * O2 * *
  * CB * *
  SEARCH
  RES 1 999
  END
  END
  ______
  __________________________________________________________

  and the strange result!!!!

  ________________
  _______________________________________________
   NSTEP ENERGY RMS GMAX NAME
  NUMBER
               98 2.6417E+03 2.9650E+01 1.4545E+03 CE1
  2278

           BOND = 1262.3575 ANGLE = 1894.1214
  DIHED =
          1334.1260
           VDWAALS = -493.6668 EEL = -4230.8156
  HBOND =
          0.0000
           1-4 VDW = 1075.6505 1-4 EEL = 1415.0900
  CONSTRAINT =
          384.8337
           EAMBER = 2256.8630



             NSTEP ENERGY RMS GMAX
  NAME
  NUMBER
               99 -4.3674E+04 5.9104E+04 3.6371E+06
  CE1
  2278

           BOND = 1372.5273 ANGLE = 1933.3887
  DIHED =
          1338.0448
           VDWAALS = -421.4376 EEL = -4233.8000
  HBOND =
          0.0000
           1-4 VDW = 1074.8467 1-4 EEL = -45131.3069
  CONSTRAINT =
          394.0469
           EAMBER = -44067.7369

  _____________________
  _________________________________________________________

  how should change the protocol?

  thx.

  backy

--On Thursday, November 01, 2001, 1:36 PM +0100 "Uwe Richter"
<uwe_at_fmp-berlin.de> wrote:
Received on Thu Nov 01 2001 - 14:48:29 PST
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