moreover when i view my initial structure using ngmx. the structure doesnt lie in the box completely. its to the left. i think i need to change the center of the box for that. am i right?
i have used arbit positions in the conf.gro file. Is this going to hamper my run in any way? i believe since i am trying to simulate a gas, i can use arbit positions. also i am using only 64 atoms. my co-ordinates are all positive and less than 1(0.001 to 0.999). my box vectors are 1.920 1.870 1.655 0.000 0.000 0.950 0.000 0.950 0.800.
if any other detail is required please let me know.
how do i reduce pressure scaling? and how can i fix pbc for my cell?
-
karamyog.
---------------------------------
ERROR :-
---------------------------------
step 0
Step 1 Warning: pressure scaling more than 1%, mu: 8.68552e+18 8.68552e+18 8.68552e+18
Step 2 Warning: pressure scaling more than 1%, mu: 3.43938e+19 3.43938e+19 3.43938e+19
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
Box (3x3):
Box[ 0]={ nan, nan, nan}
Box[ 1]={ nan, nan, nan}
Box[ 2]={ nan, nan, nan}
Can not fix pbc.
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
Box (3x3):
Box[ 0]={ nan, nan, nan}
Box[ 1]={ nan, nan, nan}
Box[ 2]={ nan, nan, nan}
Can not fix pbc.
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 218]
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
