1.我在跑完一个退火过程后，取最后1ns中的能量最低的结构做QM/MM模拟 其中gmx energy -f heat.edr...
GMX系列24小时 7天时间开关说明书 Energy Controls Project:Location:Product Type:Contact/Phone:Model #:GMX Series 24-Hour/7-Day Time Switches The GMX Series Time Switches are universal, electromechanical time controls. They are a low cost alternative for applications that do not ***a UL Type 1 o...
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gmx enemat extracts an energy matrix from the energy file (-f). With -groups a file must be supplied with on each line a group of atoms to be used.
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{fprintf(stderr,"\nWARNING: there may be something wrong with energy file %s\n", gmx_fio_getname(fp));fprintf(stderr,"Found: step=%s, nre=%d, ndisre=%d, nblock=%d, time=%g.\n""Trying to skip frame expect a crash though\n",gmx_step_str(fr->step,buf),fr->nre,fr->ndisre...
1.我在跑完一个退火过程后，取最后1ns中的能量最低的结构做QM/MM模拟 其中gmx energy -f heat.edr...
master cagen calc fitmol gmx_hbdat gmx_ir gmx_mmpbsa 1ebz.zip _.bsh gmx_mmpbsa.bsh gmx_puckering jscss matchmol model pipistack remd_tgenerator wvmd xff xpm2all README.md _config.yml index.html markdeep.js Latest commit Cannot retrieve latest commit at this time. ...