[gmx-users] Segmentation fault!!]

ankur gupta ankurgup at iitk.ac.in
Sun Feb 29 21:10:05 CET 2004


Dear Gromacs Error,
While making the index file I split the non-protein part(I am doing
simulation of protein in SPC water) into residues and selected around 1000
water molecules and while cauculating the diffusion coefficient using
g_msd command I encounter the following error
Reading frame	0 time 0.000 Segmentation fault
Please guide me why so??

I used a total of 2536 water molecules to obtain a solvation shell three
to four water molecules thick in the periodic box and now I want to
calculate the diffusion coefficient in all the solvation layer to see the
effect of protein in solvent dynamics. Please guide me how should I select
just enough water molecules present in different layers. I have tried
trjorder also but unable to do so. Please help me out of this problem.

sincerely
Ankur




"You are making progress if each mistake You make is a new one"
                                 \ 0 0 /
******************************************************************************
                         A   N   N K  K U   U R R R
                        A A  N N N K K  U   U R R R
                       A A N N N N K  K UUUUU R   R

                               ANKUR GUPTA
                     FINAL YEAR UNDERGRADUATE STUDENT
                           ROOM NO B-208,HALL 1
                      INDIAN INSTITUTE OF TECHNOLOGY
                               KANPUR,INDIA
                        PHONE:++91-512-597311,111
                           FAX:++91-512-590007
 ********************************************************************************
                               /           \











More information about the gromacs.org_gmx-users mailing list