Hi,
I am using the following restraint file to restrain a dihedral and two
distances.
&rst
iat=393,399,239,234,
r1=-30.0, r2=150.0, r3=150.0, r4=320.0,
rk2=300.0, rk3=300.0,
&end
&rst
iat= -1, -1,
igr1= 11,12,14,15,16,17,18,20,21,24,25,26,28,31,
234,235,237,239,240,243,244,245,246,248,251,
igr2=
360,361,363,365,366,369,370,371,372,374,377,389,390,392,393,394,395,396,398,399,402,403,404,406,409,
r1=-5.0, r2=2.5, r3=2.5, r4=10.0,
rk2=400.0, rk3=400.0,
&end
&rst
iat= -1, -1,
igr1=
106,108,109,111,113,114,117,118,119,120,122,125,137,138,140,141,142,143,144,146,147,150,151,152,154,157,
igr2=
263,264,266,267,268,269,270,272,273,276,277,278,280,283,486,487,489,491,492,495,496,497,498,500,503,
r1=8.8 ,r2=22.0 ,r3=22.0 ,r4=35.0,
rk2=300.0 rk3=300.0,
&end
Here igr1 and igr2 contain atom nos. , the distance between whoes COM is to
be restrained
When i try to apply these restraints in PMEMD I get the following error.
*"PMEMD only supports atom groups in distance restraints!*
*Please use SANDER instead!"*
*Kindly tell the reason for this. Is the restraint definition wrong?*
*
*
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Received on Tue Oct 08 2013 - 10:30:03 PDT
