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
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Only plain text messages are allowed!
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
