Hi,
cd rdc && ./Run.dip
and
cd noesy && ./Run.noesy
terminate with Program error
tail of gcg.dip.o:
RESTRAINTS:
Requested file redirections:
LISTOUT = POUT
DISANG = RST.allang
DIPOLE = RST.dip
SHIFTS = gcg10.shf
Restraints will be read from file: RST.allang
Here are comments from the DISANG input file:
#
# 1 GUA H1' 1 GUA H3' 4.6
ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
Offending restraint:
******
H3' ( 27)-H2'1( 29) NSTEP1= 0
NSTEP2= 0
R1 = 6.500 R2 = 6.500 R3 = 3.400 R4 = 3.400 RK2 = 0.000 RK3
= 32.000
tail of noesy.out:
RESTRAINTS:
Requested file redirections:
NOESY = NXP.8May95
DISANG = RST.16sept93
LISTOUT = POUT
Restraints will be read from file: RST.16sept93
Here are comments from the DISANG input file:
#
# 1 GUA h1p 1 GUA h2d 2.7 (#141
ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
Offending restraint:
******
H2'2( 30)-H2'1( 59) NSTEP1= 0
NSTEP2= 0
R1 = 5.800 R2 = 5.800 R3 = 4.800 R4 = 4.800 RK2 = 0.000 RK3
= 32.000
mdout.tip5p.save has in the section
R M S F L U C T U A T I O N S
the following additional lines
EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME
= 0.0001
Density
= 0.0000
So, the fluctuations of these values are not calculated anymore?
Why less functionality?
jar gives completely different results
first lines of mdout.jar.dif:
87c87
< R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000
RK3 = 5000.000
---
> R1 = 115.000 R2 = 115.000 R3 = 115.000 R4 = 115.000 RK2 =5000.000
RK3 = 5000.000
same for plane_plane_restraint:
first lines of dout.dinucAU_plpt.dif
97,98c97,98
< R1 = 0. R2 = 5.000 R3 = 5.000 R4 = 505.000 RK2 = 3.000 RK3
= 3.000
< Rcurr: 6.532 Rcurr-(R2+R3)/2: 1.532 MIN(Rcurr-R2,Rcurr-
R3): 1.532
---
> R1 = 505.000 R2 = 505.000 R3 = 505.000 R4 = 505.000 RK2 = 3.000
RK3 = 3.000
> Rcurr: 6.532 Rcurr-(R2+R3)/2: 498.468 MIN(Rcurr-R2,Rcurr-
R3): 498.468
problems for gb1_cox2
some lines from cox2.out.dif
90c89
< NMR restraints: Bond = 3.240 Angle = 0. Torsion = 0.
---
> NMR restraints: Bond = 0. Angle = 0. Torsion = 0.
problems for ncsu
line from abmd_ANALYSIS/mdout.dif
> ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>'
instead
Can you help me to resolve these errors before I continue with further
tests?
Best,
Philipp
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Received on Tue Mar 09 2010 - 03:00:02 PST
