On 24/07/2012 3:21 PM, tarak karmakar wrote:
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

As you will see in table 5.6, this is not a valid option for [constraints] - you can only specify bonds. You will need to construct a triangle of bond constraints.

Mark



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



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