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
