[gmx-users] position restraint and segmentation fault

Vitaly Chaban vvchaban at gmail.com
Mon Oct 13 19:43:59 CEST 2008


For some reasons, I want to try to simulate a nanotube not as an ordinary
molecule (with intramolecular potentials, etc) but as a group of
sternly fixed single carbon atoms (also energygrp_excl = UNK UNK).

In topology:
; carbon positio restraint
[ position_restraints ]
1    1    1000   1000   1000

But it gives me segmentation fault. Why? I use energygrp_excl, will it
not exclude the interactions among carbons?

Is it possible to make what I want with gromacs? All the above was tested
on gmx-3.3.1.

Thanks for your suggestions.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban
tel.: +38-097-8259698

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