[gmx-users] angle constraints

[tarak karmakar]

Dear All,


I am constraining one angle in my protein sample by incorporating " [
constraints ]" block in topology file as


[ constraints ]
;  index1  index2  index3   funct     angle
 6064 6063 6065     1   180.0

while doing that its showing the following error

Program grompp, VERSION 4.5.5
Source code file: topdirs.c, line: 174

Fatal error:
Invalid constraints type 6065
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


Then I rechecked the angle block, that specific angle is there in that
angle section, part of it as follows
 6039  6057  6058     1
 6039  6057  6059     1
 6058  6057  6059     1
 6064  6063  6065     1
 6067  6066  6068     1
 6067  6066  6069     1
 6068  6066  6069     1
 6071  6070  6072     1
 6071  6070  6073     1
 6072  6070  6073     1

[ constraints ]
;  index1  index2  index3   funct     angle
 6064 6063 6065     1   180.0

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1
c2            c3            c4


-- 
Tarak
Molecular Simulation Lab.
Chemistry and Physics of Materials Unit
JNCASR