Dear gromacs users,<br><br>Thank you for your answering my previous questions. <br>Here, I am in trouble again. <br>I continue the simulation of DNA, carbon nanatube and water. <br>I changed the names of atoms in cnt.pdb according to the names in
ffamberXX.itp. <br>When I performed the energy minimization, the result I get is :<br><br>"Fatal error:<br>Invalid order for directive defaults, file ""ffamber99.itp"", line 4".<br><br>I checked back
ffamber99.itp, the whole file is simple :<br>"#define _FF_AMBER <br> #define _FF_AMBER99<br><br>[ defaults ]<br>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<br> 1 2 yes
0.5 0.8333<br><br>#include "ffamber99nb.itp"<br>#include "ffamber99bon.itp"<br>"<br><br>Can you give me some suggestions and help me out?<br>Also, I have a question regarding the residue names in amber99.
<br>I guess that I may also need to change the residue of CNT(carbon nanotube)<br>according to the residue names used in ffamber99. <br>Do you think that it is necessary? And, how can I do it?<br><br>Thank you so much!<br>
<br>Bo<br><br><br>