<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear GROMACS citizens;<br><br>I'm trying to do a conjugated gradient energy minimization after steepest descent on my structure. But when i executed the grompp, the error came out like this;<br><br>creating statusfile for 1 node...<br><br>Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#<br>checking input for internal consistency...<br>calling cpp...<br>processing topology...<br>Generated 332520 of the 332520 non-bonded parameter combinations<br>Generating 1-4 interactions: fudge = 0.5<br>Generated 332520 of the 332520 1-4 parameter combinations<br>Excluding 3 bonded neighbours for Protein_A 1<br>Excluding 3 bonded neighbours for Protein_B 1<br>Excluding 2 bonded neighbours for SOL 32577<br>processing coordinates...<br>double-checking input for internal consistency...<br>ERROR: can not do Conjugate
Gradients with constraints (97731)<br>-------------------------------------------------------<br>Program grompp, VERSION 3.3<br>Source code file: grompp.c, line: 1088<br><br>Fatal error:<br>There were 1 error(s) processing your input<br>-------------------------------------------------------<br><br>Can somebody tell me what this means?. Is there any limit for number of constraints? Thanks for reading. Advices, clues or suggestions are greatly appreciated..:)<br><br></div></div><br>
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