Oh ! Thnaks I saw that table, the angle_restrain option is there but not constraints . Anyway if suppose, I fix the distance between the two terminal atoms of the molecule, the angle will eventually be fixed at a particular given value. Is that the logic ? Actually I searched for this problem so many times but didn't get proper clue; in one of those mails I saw someone has dealt with some dummy atoms. I could not able to digest that logic.
On Tue, Jul 24, 2012 at 11:01 AM, Mark Abraham <mark.abra...@anu.edu.au> wrote: > 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 -- Tarak -- 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
