Hello, thanks for the tip about -pname flag for genion - that was the problem in the first place.
While I was waiting for the reply I set -maxwarn=1 and ran the simulation. At the end I got the gro file with the following lines . . . . 31598SOL OW 5239 7.367 10.098 9.759 -0.9983 -0.8372 -0.3184 31598SOL HW1 5240 7.442 10.103 9.693 -0.1595 -1.8795 0.4694 31598SOL HW2 5241 7.280 10.115 9.713 -0.2726 1.4897 -1.0786 31599NA+ NA 5242 9.240 1.342 5.490 0.0506 0.7314 0.4913 31600NA+ NA 5243 1.452 0.891 5.672 0.0663 -0.3132 -0.0275 31601NA+ NA 5244 0.332 0.852 10.563 -0.4915 -0.6099 0.0614 . . . . 31679CL- CL 5322 1.332 0.993 10.254 -0.1729 -0.0048 -0.2991 31680CL- CL 5323 0.142 3.208 2.770 0.2592 0.3646 0.0936 31681CL- CL 5324 0.681 2.561 5.594 -0.0556 0.0660 0.1265 31682CL- CL 5325 0.112 3.607 8.225 0.1200 -0.0190 0.0017 . . . . I guess this names are OK - grompp has taken them from top file to replace old gro names. SDA _______________________________________________ gmx-users mailing list [email protected] http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
