hi everyone,
I;m using umbrella sampling to calculate PMF
My system is DPPC + water + protein
In pull.ppa, I set runtype = umbrella ，reftype = com_t0，
K1 = 5000 ，Pos1 = 0.0 0.0 6.0
However this came out when I finally type mdrun :
Reading parameter file pull.ppa
' for variable verbose, using 'no'
Next time use one of : 'no' 'yes'
' for variable runtype, using 'afm'
Next time use one of : 'afm' 'constraint' 'umbrella'
' for variable reftype, using 'com'
Next time use one of ; 'com' 'com_t0' 'dynamic' 'dynamic_t0'
.....................
.....................
.....................
——————————————————————————————
program mdrun, VERSION 3.3.3
source code file: pullinit.c, line: 215
Fatal error:
in the index fileGN
——————————————————————————————
It seems that mdrun doesn't recognize what I set in pull.ppa
And I don't know what's wrong with my index file, it looks all right to me.
So, can any body tell me what is going on?
Thanks!
___________________________________________________________
好玩贺卡等你发，邮箱贺卡全新上线！
http://card.mail.cn.yahoo.com/_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
