[AMBER] SMD multiple restraints problem?

From: Hu Ge <gehuchina.gmail.com>
Date: Tue, 27 Dec 2011 22:34:29 +0800

Dear all,

I tried to do SMD and steer the distances of more than one atom pair (4
pairs) simultaneously.
My dist.RST file is as follows:

#################
&rst iat=3755,7746, r1=-73.05, r2=26.95, r3=26.95, r4=126.95,
r1a=-85.05, r2a=14.95, r3a=14.95, r4a=114.95, rk2=1000, rk3=1000
&rst iat=3767,7758, r1=-71.32, r2=28.68, r3=28.68, r4=128.68,
r1a=-83.32, r2a=16.68, r3a=16.68, r4a=116.68, rk2=1000, rk3=1000
&rst iat=2054,6045, r1=-77.1, r2=22.9, r3=22.9, r4=122.9, r1a=-89.1,
r2a=10.9, r3a=10.9, r4a=110.9, rk2=1000, rk3=1000
&rst iat=2064,6055, r1=-74.11, r2=25.89, r3=25.89, r4=125.89,
r1a=-86.11, r2a=13.89, r3a=13.89, r4a=113.89, rk2=1000, rk3=1000
#################

and the mdout file shows only two restraints:

#################
            Begin reading energy term weight changes/NMR restraints
  WEIGHT CHANGES:
  DUMPFREQ 1000 0 0.000000 0.000000 0 0
                          ** No weight changes given **

  RESTRAINTS:
  Requested file redirections:
   DISANG = dist.rst
   DUMPAVE = dist_vs_t
   LISTIN = POUT
   LISTOUT = POUT
  Restraints will be read from file: dist.rst
Here are comments from the DISANG input file:

  jar option running
******
  CA ( 3755)-CA ( 7746) NSTEP1= 0
NSTEP2=******
R1 = -73.050 R2 = 26.950 R3 = 26.950 R4 = 126.950 RK2 =1000.000 RK3 =
1000.000
R1A= -85.050 R2A= 14.950 R3A= 14.950 R4A= 114.950 RK2A=1000.000 RK3A=
1000.000
  Rcurr: 26.952 Rcurr-(R2+R3)/2: 0.002 MIN(Rcurr-R2,Rcurr-R3):
0.002
******
  CA ( 2054)-CA ( 6045) NSTEP1= 0
NSTEP2= 0
R1 = -77.100 R2 = 22.900 R3 = 22.900 R4 = 122.900 RK2 =1000.000 RK3 =
1000.000
  Rcurr: 22.902 Rcurr-(R2+R3)/2: 0.002 MIN(Rcurr-R2,Rcurr-R3):
0.002
                        Number of restraints read = 2

                   Done reading weight changes/NMR restraints
#####################


Is there something wrong? I googled and found no answer yet.
Thanks in advance for any help~

Best regards,
Hu
-- 
Hu Ge
Ph.D candidate
Research Center for Drug Discovery
School of Pharmaceutical Sciences
Sun Yat-Sen University
University City, Guangzhou, China 510006
TEL: +86-18666183494
Email: gehuchina.gmail.com ; gehu.mail2.sysu.edu.cn
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Received on Tue Dec 27 2011 - 07:00:03 PST
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