Hi OliverI'm sorry to reply you so later.And I have some questions after reading your letter.You said that “The fudgeLJ under defaults should be 1.0 for GLYCAM“ and ”When you run grompp check in theoutput that fudge is set to 1.0.” Do you means to setting the fudgeLJ value to 1.0 in em.tpr file？I am not sure.I want to change this gromacs top files( all the output files by amb2gmx.pl converted) to gromacs itp files,then included in protein top file. And I plan to use the amber03 force filed. But I think that the "[ defaults ]" cannot included in itp files,or will cause an error about redifiniton.Because the "[ defaults ]" had exist in ”forcefield.itp".------------------------------------------------------------------------------------------;myt.itp
[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5（ =1.0 ? ） 0.8333------------------------------------------------------------------------------------------------#define _FF_AMBER #define _FF_AMBER03 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333----------------------------------------------------------------------------------------------------------So，do you know how to slove this problem？Can you give me some suggestion or a correct copy file by amb2gmx.pl converted? Thank you very much.My email address：gromacs...@126.comxiaodu
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