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Dear GMXers,<BR>
Recently, I has been performing coarse-grained MD simulations based on the tabulated potentials using GROMACS. In the initialization, some warnings are given as follows <BR>
<EM><FONT color=#ff0000>WARNING: For the 999 non-zero entries for table 0 in table_b0.xvg the forces deviate on average 164% from minus the numerical derivative of the potential</FONT></EM><BR>
It proceeds untill at about 17 ns before it is interupted with some errors<BR>
<EM><FONT color=#ff0000>WARNING: 1-4 interaction between 148 and 151 at distance 13.125 which is larger than the 1-4 table size 2.000 nm</FONT></EM><BR>
I think the duartion time is long enough to equilibrated the system, which is confirmed by the energy plot with time. Why it happens so? What should I do to cope with this problem? Thanks a lot for any reply to this post.<BR>
Sincerely,<BR>
Chaofu Wu, Dr.<BR> <br /><hr />聊天+搜索+邮箱 想要轻松出游,手机MSN帮你搞定! <a href='http://mobile.msn.com.cn/' target='_new'>立刻下载！</a></body>
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