[gmx-users] constranit distance for pulling code
xiaowu759 at qq.com
Thu May 17 00:50:39 CEST 2012
I have prepared the inputs and tried to run constraint distance pulling on two-molecule pair. However, one error is output which indicates that two atoms on the molecule including the pull group are beyond the 1-4 table range. I have chosen one reference group and one pull group. And both groups are parts of whole molecules. I find that no error is given when only pull opinions are commented out. So I guess this error can be caused by the pull code, i.e., the pull group is suddently moved to the distance defined by pull_init1, but the rest of molecule is not moved a bit, which leads to one much bigger 1-4 distance. Is it right? Cannot the pull code deal with the two groups belonging to only parts of two molecules? Please give me some hints, thanks a lot.
Department of Chemistry and Materials Science
Hunan University of Humanities, Science and Technology,
Loudi 417000, the People's Republic of China (P.R. China)
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